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Chemical ID: 5052714
Chemical ID:
5052714
Name [?]:
1-(propanoyloxymethyl)pentyl propanoate
SMILES [?]:
CCCCC(COC(=O)CC)OC(=O)CC
InChi [?]:
InChI=1/C12H22O4/c1-4-7-8-10(16-12(14)6-3)9-15-11(13)5-2/h10H,4-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,11,16,2,10,15,3,4,6,5,8,13,9,14,7,12/rA:16cCCCCCCOCOCCOCOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s5;s12;d13;s13;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H22O4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.74415 |
Area: | 459.084 |
Solvation: | -2.73296 |
Coulombic: | -36.9499 |
Bond Count [?]
All: | 15 |
Single: | 13 |
Double: | 2 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 230.301 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.73 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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