2,5-dimethylheptadec-2-enoic acid

C19H36O2 — CID 54050790

IUPAC2,5-dimethylheptadec-2-enoic acid
SMILESCCCCCCCCCCCCC(C)CC=C(C)C(=O)O
InChIInChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-18(3)19(20)21/h16-17H,4-15H2,1-3H3,(H,20,21)
InChIKeyLSSLOHSHEPXVOI-UHFFFAOYSA-N
MW296.49 g/mol
LogP6.35
Rot. Bonds14

About 2,5-dimethylheptadec-2-enoic acid

2,5-dimethylheptadec-2-enoic acid (PubChem CID 54050790) has the molecular formula C19H36O2 and a molecular weight of 296.49 g/mol. Its IUPAC name is 2,5-dimethylheptadec-2-enoic acid.

Molecular Properties

Compound Name2,5-dimethylheptadec-2-enoic acid
PubChem CID54050790
Molecular FormulaC19H36O2
Molecular Weight296.49 g/mol
Exact Mass296.27
IUPAC Name2,5-dimethylheptadec-2-enoic acid
SMILESCCCCCCCCCCCCC(C)CC=C(C)C(=O)O
InChIInChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-18(3)19(20)21/h16-17H,4-15H2,1-3H3,(H,20,21)
InChIKeyLSSLOHSHEPXVOI-UHFFFAOYSA-N
XLogP6.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.49
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,8-dimethylhexadec-2-enoic acid
CID 90737317
5-hydroxy-2-methyltridec-2-enoic acid
CID 123675074
5-ethyl-2-methylheptadec-2-enoic acid
CID 123385877
(4S,6S)-2,4,6-trimethyltetracos-2-enoic acid
CID 91090487
13-formyl-2-methylhenicos-2-enoic acid
CID 123997925
2,5-dimethylheptadec-2-en-1-amine
CID 91321312
(Z)-5-methylundec-2-enoic acid
CID 155211364
2-methylhentriacont-2-enoic acid
CID 141160211
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
5-[heptadecan-2-yl(methyl)amino]-2-methylpent-2-enoic acid;hydrobromide
CID 173309914
5-(2-decyltetradecoxy)-2-methylpent-2-enoic acid
CID 173008907

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylheptadec-2-enoic acid?
The IUPAC name of 2,5-dimethylheptadec-2-enoic acid (CID 54050790) is 2,5-dimethylheptadec-2-enoic acid.
What is the SMILES notation for 2,5-dimethylheptadec-2-enoic acid?
The canonical SMILES for 2,5-dimethylheptadec-2-enoic acid is CCCCCCCCCCCCC(C)CC=C(C)C(=O)O.
What is the InChIKey of 2,5-dimethylheptadec-2-enoic acid?
The InChIKey is LSSLOHSHEPXVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-18(3)19(20)21/h16-17H,4-15H2,1-3H3,(H,20,21).
What are the key properties of 2,5-dimethylheptadec-2-enoic acid?
2,5-dimethylheptadec-2-enoic acid has a molecular weight of 296.49 g/mol, XLogP of 6.35, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylheptadec-2-enoic acid is sourced from PubChem (CID 54050790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).