Chemical ID: 7004848

Cc1c(c(=O)cco1)OC(=O)c2ccc(cc2)OC
Chemical ID:
7004848
Name [?]:
(2-methyl-4-oxo-pyran-3-yl) 4-methoxybenzoate
SMILES [?]:
Cc1c(c(=O)cco1)OC(=O)c2ccc(cc2)OC
InChi [?]:
InChI=1/C14H12O5/c1-9-13(12(15)7-8-18-9)19-14(16)10-3-5-11(17-2)6-4-10/h3-8H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,13,17,14,16,6,7,2,12,15,4,3,10,5,11,18,8,9/E:(3,4)(5,6)/rA:19nCCCCOCCOOCOCCCCCCOC/rB:s1;d2;s3;d4;s4;d6;s2s7;s3;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H12O5
All Atoms:31
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:6.83636
Area:442.19
Solvation:-4.21839
Coulombic:-42.305
Bond Count [?]
All:20
Single:13
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:260.242
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.3
LogP (Chemaxon):1.77

Name Annotations

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Descriptor Annotations

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