(E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid

C21H38O3 — CID 162985310

IUPAC(E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid
SMILESCCCCC[C@@H](CCC/C=C/C(=O)O)CCCCCCC(C)C=O
InChIInChI=1S/C21H38O3/c1-3-4-8-14-20(16-11-7-12-17-21(23)24)15-10-6-5-9-13-19(2)18-22/h12,17-20H,3-11,13-16H2,1-2H3,(H,23,24)/b17-12+/t19?,20-/m1/s1
InChIKeyYSOAFNZAEYPESX-MJGXBMGRSA-N
MW338.53 g/mol
LogP6.17
Rot. Bonds17

About (E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid

(E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid (PubChem CID 162985310) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is (E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid.

Molecular Properties

Compound Name(E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid
PubChem CID162985310
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name(E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid
SMILESCCCCC[C@@H](CCC/C=C/C(=O)O)CCCCCCC(C)C=O
InChIInChI=1S/C21H38O3/c1-3-4-8-14-20(16-11-7-12-17-21(23)24)15-10-6-5-9-13-19(2)18-22/h12,17-20H,3-11,13-16H2,1-2H3,(H,23,24)/b17-12+/t19?,20-/m1/s1
InChIKeyYSOAFNZAEYPESX-MJGXBMGRSA-N
XLogP6.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

14-methyl-15-oxopentadec-2-enoic acid
CID 163045646
10-methylheptadec-2-enoic acid
CID 176885853
undec-2-enoic acid
CID 519180
2-methyldodecanal
CID 87784106
12,13-dihydroxyoctadec-2-enoic acid
CID 71343147
7,10,13-trihydroxyoctadec-2-enoic acid
CID 146242236
14-hydroxyicos-2-enoic acid
CID 54225996
9-methoxyhexadec-2-enoic acid
CID 163192644
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,11-dienoic acid
CID 54537818
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245

Frequently Asked Questions

What is the IUPAC name of (E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid?
The IUPAC name of (E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid (CID 162985310) is (E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid.
What is the SMILES notation for (E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid?
The canonical SMILES for (E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid is CCCCC[C@@H](CCC/C=C/C(=O)O)CCCCCCC(C)C=O.
What is the InChIKey of (E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid?
The InChIKey is YSOAFNZAEYPESX-MJGXBMGRSA-N. The full InChI is InChI=1S/C21H38O3/c1-3-4-8-14-20(16-11-7-12-17-21(23)24)15-10-6-5-9-13-19(2)18-22/h12,17-20H,3-11,13-16H2,1-2H3,(H,23,24)/b17-12+/t19?,20-/m1/s1.
What are the key properties of (E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid?
(E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid has a molecular weight of 338.53 g/mol, XLogP of 6.17, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R,14R)-14-methyl-15-oxo-7-pentylpentadec-2-enoic acid is sourced from PubChem (CID 162985310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).