4-oxo-3-pentadec-6-enylhenicos-12-enoic acid

C36H66O3 — CID 173150482

IUPAC4-oxo-3-pentadec-6-enylhenicos-12-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(CCCCCC=CCCCCCCCC)CC(=O)O
InChIInChI=1S/C36H66O3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-35(37)34(33-36(38)39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-19,21,34H,3-16,20,22-33H2,1-2H3,(H,38,39)
InChIKeyHGLVXBZNMIVSHV-UHFFFAOYSA-N
MW546.92 g/mol
LogP11.94
Rot. Bonds31

About 4-oxo-3-pentadec-6-enylhenicos-12-enoic acid

4-oxo-3-pentadec-6-enylhenicos-12-enoic acid (PubChem CID 173150482) has the molecular formula C36H66O3 and a molecular weight of 546.92 g/mol. Its IUPAC name is 4-oxo-3-pentadec-6-enylhenicos-12-enoic acid.

Molecular Properties

Compound Name4-oxo-3-pentadec-6-enylhenicos-12-enoic acid
PubChem CID173150482
Molecular FormulaC36H66O3
Molecular Weight546.92 g/mol
Exact Mass546.50
IUPAC Name4-oxo-3-pentadec-6-enylhenicos-12-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(CCCCCC=CCCCCCCCC)CC(=O)O
InChIInChI=1S/C36H66O3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-35(37)34(33-36(38)39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-19,21,34H,3-16,20,22-33H2,1-2H3,(H,38,39)
InChIKeyHGLVXBZNMIVSHV-UHFFFAOYSA-N
XLogP11.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.92
LogP ≤ 511.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-oxo-3-undecylheptadecanoic acid
CID 54465348
2-dodec-6-enylbutanedioic acid
CID 174779156
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione
CID 89401528
1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione
CID 139343116
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
CID 174849935
2-decyl-4-oxohenicos-12-enoic acid
CID 173434163
2-[(Z)-octadec-9-enoyl]decanedioic acid
CID 174792451
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-pentadec-6-enylhenicos-12-enoic acid?
The IUPAC name of 4-oxo-3-pentadec-6-enylhenicos-12-enoic acid (CID 173150482) is 4-oxo-3-pentadec-6-enylhenicos-12-enoic acid.
What is the SMILES notation for 4-oxo-3-pentadec-6-enylhenicos-12-enoic acid?
The canonical SMILES for 4-oxo-3-pentadec-6-enylhenicos-12-enoic acid is CCCCCCCCC=CCCCCCCCC(=O)C(CCCCCC=CCCCCCCCC)CC(=O)O.
What is the InChIKey of 4-oxo-3-pentadec-6-enylhenicos-12-enoic acid?
The InChIKey is HGLVXBZNMIVSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66O3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-35(37)34(33-36(38)39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-19,21,34H,3-16,20,22-33H2,1-2H3,(H,38,39).
What are the key properties of 4-oxo-3-pentadec-6-enylhenicos-12-enoic acid?
4-oxo-3-pentadec-6-enylhenicos-12-enoic acid has a molecular weight of 546.92 g/mol, XLogP of 11.94, 31 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-pentadec-6-enylhenicos-12-enoic acid is sourced from PubChem (CID 173150482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).