ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6463031

Chemical ID:

6463031

Name [?]:

methyl 2-(2-ethylbutanoyloxy)benzoate

SMILES [?]:

CCC(CC)C(=O)Oc1ccccc1C(=O)OC

InChi [?]:

InChI=1/C14H18O4/c1-4-10(5-2)13(15)18-12-9-7-6-8-11(12)14(16)17-3/h6-10H,4-5H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,5,18,2,4,12,11,13,10,3,14,9,6,15,7,16,17,8/E:(1,2)(4,5)/rA:18nCCCCCCOOCCCCCCCOOC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;d15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈O₄
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.77967
Area:	433.774
Solvation:	-2.06467
Coulombic:	-39.7904

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	250.29
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.43
LogP (Chemaxon):	3.08

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value