2,8-dimethylhexadec-2-enoic acid

C18H34O2 — CID 90737317

IUPAC2,8-dimethylhexadec-2-enoic acid
SMILESCCCCCCCCC(C)CCCCC=C(C)C(=O)O
InChIInChI=1S/C18H34O2/c1-4-5-6-7-8-10-13-16(2)14-11-9-12-15-17(3)18(19)20/h15-16H,4-14H2,1-3H3,(H,19,20)
InChIKeyWOHRSNDDOMLKOX-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.96
Rot. Bonds13

About 2,8-dimethylhexadec-2-enoic acid

2,8-dimethylhexadec-2-enoic acid (PubChem CID 90737317) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 2,8-dimethylhexadec-2-enoic acid.

Molecular Properties

Compound Name2,8-dimethylhexadec-2-enoic acid
PubChem CID90737317
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name2,8-dimethylhexadec-2-enoic acid
SMILESCCCCCCCCC(C)CCCCC=C(C)C(=O)O
InChIInChI=1S/C18H34O2/c1-4-5-6-7-8-10-13-16(2)14-11-9-12-15-17(3)18(19)20/h15-16H,4-14H2,1-3H3,(H,19,20)
InChIKeyWOHRSNDDOMLKOX-UHFFFAOYSA-N
XLogP5.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.96
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

(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
2,5-dimethylheptadec-2-enoic acid
CID 54050790
13-formyl-2-methylhenicos-2-enoic acid
CID 123997925
2-methylhenicosa-2,12-dienoic acid
CID 73411111
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
3-hydroxy-2-methylidenebutanoic acid;(E)-2-methylnon-2-enoic acid
CID 88709880
2-methylpentacos-2-enoic acid;prop-2-enoic acid
CID 158192542
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethylhexadec-2-enoic acid?
The IUPAC name of 2,8-dimethylhexadec-2-enoic acid (CID 90737317) is 2,8-dimethylhexadec-2-enoic acid.
What is the SMILES notation for 2,8-dimethylhexadec-2-enoic acid?
The canonical SMILES for 2,8-dimethylhexadec-2-enoic acid is CCCCCCCCC(C)CCCCC=C(C)C(=O)O.
What is the InChIKey of 2,8-dimethylhexadec-2-enoic acid?
The InChIKey is WOHRSNDDOMLKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-4-5-6-7-8-10-13-16(2)14-11-9-12-15-17(3)18(19)20/h15-16H,4-14H2,1-3H3,(H,19,20).
What are the key properties of 2,8-dimethylhexadec-2-enoic acid?
2,8-dimethylhexadec-2-enoic acid has a molecular weight of 282.47 g/mol, XLogP of 5.96, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethylhexadec-2-enoic acid is sourced from PubChem (CID 90737317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).