2-decyl-4-oxohenicos-12-enoic acid

C31H58O3 — CID 173434163

IUPAC2-decyl-4-oxohenicos-12-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)CC(CCCCCCCCCC)C(=O)O
InChIInChI=1S/C31H58O3/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-30(32)28-29(31(33)34)26-24-22-20-12-10-8-6-4-2/h15-16,29H,3-14,17-28H2,1-2H3,(H,33,34)
InChIKeyRBWALNPWCIIPGW-UHFFFAOYSA-N
MW478.80 g/mol
LogP10.21
Rot. Bonds27

About 2-decyl-4-oxohenicos-12-enoic acid

2-decyl-4-oxohenicos-12-enoic acid (PubChem CID 173434163) has the molecular formula C31H58O3 and a molecular weight of 478.80 g/mol. Its IUPAC name is 2-decyl-4-oxohenicos-12-enoic acid.

Molecular Properties

Compound Name2-decyl-4-oxohenicos-12-enoic acid
PubChem CID173434163
Molecular FormulaC31H58O3
Molecular Weight478.80 g/mol
Exact Mass478.44
IUPAC Name2-decyl-4-oxohenicos-12-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)CC(CCCCCCCCCC)C(=O)O
InChIInChI=1S/C31H58O3/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-30(32)28-29(31(33)34)26-24-22-20-12-10-8-6-4-2/h15-16,29H,3-14,17-28H2,1-2H3,(H,33,34)
InChIKeyRBWALNPWCIIPGW-UHFFFAOYSA-N
XLogP10.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.80
LogP ≤ 510.21
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

2-dodec-6-enylbutanedioic acid
CID 174779156
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
potassium (E)-3-carboxytricos-11-enoate
CID 101278038
potassium (E)-3-carboxytricos-12-enoate
CID 101278039
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
4-oxo-3-pentadec-6-enylhenicos-12-enoic acid
CID 173150482
(Z)-2-(2-chloroethyl)docos-13-enoic acid
CID 175201489
2-octylhexadeca-6,10,14-trienoic acid
CID 141369236
(E)-triacont-15-ene-8,23-dione
CID 11849500

Frequently Asked Questions

What is the IUPAC name of 2-decyl-4-oxohenicos-12-enoic acid?
The IUPAC name of 2-decyl-4-oxohenicos-12-enoic acid (CID 173434163) is 2-decyl-4-oxohenicos-12-enoic acid.
What is the SMILES notation for 2-decyl-4-oxohenicos-12-enoic acid?
The canonical SMILES for 2-decyl-4-oxohenicos-12-enoic acid is CCCCCCCCC=CCCCCCCCC(=O)CC(CCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-decyl-4-oxohenicos-12-enoic acid?
The InChIKey is RBWALNPWCIIPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O3/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-30(32)28-29(31(33)34)26-24-22-20-12-10-8-6-4-2/h15-16,29H,3-14,17-28H2,1-2H3,(H,33,34).
What are the key properties of 2-decyl-4-oxohenicos-12-enoic acid?
2-decyl-4-oxohenicos-12-enoic acid has a molecular weight of 478.80 g/mol, XLogP of 10.21, 27 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-4-oxohenicos-12-enoic acid is sourced from PubChem (CID 173434163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).