8-methylhexadec-2-enedioic acid

C17H30O4 — CID 150047920

IUPAC8-methylhexadec-2-enedioic acid
SMILESCC(CCCCC=CC(=O)O)CCCCCCCC(=O)O
InChIInChI=1S/C17H30O4/c1-15(12-8-5-6-10-14-17(20)21)11-7-3-2-4-9-13-16(18)19/h10,14-15H,2-9,11-13H2,1H3,(H,18,19)(H,20,21)
InChIKeyDKRFVRKWLPCMAS-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.64
Rot. Bonds14

About 8-methylhexadec-2-enedioic acid

8-methylhexadec-2-enedioic acid (PubChem CID 150047920) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 8-methylhexadec-2-enedioic acid.

Molecular Properties

Compound Name8-methylhexadec-2-enedioic acid
PubChem CID150047920
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name8-methylhexadec-2-enedioic acid
SMILESCC(CCCCC=CC(=O)O)CCCCCCCC(=O)O
InChIInChI=1S/C17H30O4/c1-15(12-8-5-6-10-14-17(20)21)11-7-3-2-4-9-13-16(18)19/h10,14-15H,2-9,11-13H2,1H3,(H,18,19)(H,20,21)
InChIKeyDKRFVRKWLPCMAS-UHFFFAOYSA-N
XLogP4.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-undec-2-enedioic acid
CID 59435158
10-methylheptadec-2-enoic acid
CID 176885853
(33Z)-octatetraconta-2,33-dienedioic acid
CID 87703838
(Z)-19-methyltricos-9-enoic acid
CID 170905210
19-methylheptatriacontanedioic acid
CID 141009772
10-methyloctadec-6-enoic acid
CID 72542931
(Z)-13,17,21,25-tetramethylhexacos-5-enoic acid
CID 52929822
(E,10R)-10-hydroxyundec-2-enoic acid
CID 139031700
(Z)-16-methylheptadec-8-enoic acid
CID 10731639
24-methylpentacos-9-enoic acid
CID 57190789
11,15,19-trimethylicos-5-enoic acid
CID 75962648
tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid
CID 87262111

Frequently Asked Questions

What is the IUPAC name of 8-methylhexadec-2-enedioic acid?
The IUPAC name of 8-methylhexadec-2-enedioic acid (CID 150047920) is 8-methylhexadec-2-enedioic acid.
What is the SMILES notation for 8-methylhexadec-2-enedioic acid?
The canonical SMILES for 8-methylhexadec-2-enedioic acid is CC(CCCCC=CC(=O)O)CCCCCCCC(=O)O.
What is the InChIKey of 8-methylhexadec-2-enedioic acid?
The InChIKey is DKRFVRKWLPCMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-15(12-8-5-6-10-14-17(20)21)11-7-3-2-4-9-13-16(18)19/h10,14-15H,2-9,11-13H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 8-methylhexadec-2-enedioic acid?
8-methylhexadec-2-enedioic acid has a molecular weight of 298.42 g/mol, XLogP of 4.64, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylhexadec-2-enedioic acid is sourced from PubChem (CID 150047920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).