2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid

C17H28O4 — CID 175499416

IUPAC2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid
SMILESCC(C)CCCCCC1(C(=O)O)CCC=CC1(C)C(=O)O
InChIInChI=1S/C17H28O4/c1-13(2)9-5-4-6-11-17(15(20)21)12-8-7-10-16(17,3)14(18)19/h7,10,13H,4-6,8-9,11-12H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyUYBSDSFYLSSLSW-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.10
Rot. Bonds8

About 2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid

2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid (PubChem CID 175499416) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid
PubChem CID175499416
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid
SMILESCC(C)CCCCCC1(C(=O)O)CCC=CC1(C)C(=O)O
InChIInChI=1S/C17H28O4/c1-13(2)9-5-4-6-11-17(15(20)21)12-8-7-10-16(17,3)14(18)19/h7,10,13H,4-6,8-9,11-12H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyUYBSDSFYLSSLSW-UHFFFAOYSA-N
XLogP4.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.10
H-Bond Donors ≤ 52
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

1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid
CID 151307557
3,4-bis(8-methylnonyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid
CID 19607445
1-(6-methylheptyl)cyclopropan-1-ol
CID 118959166
cyclohexene;6-methylheptanoic acid
CID 129275318
1-(6-methylheptyl)cyclopropane-1-sulfonyl chloride
CID 165495714
N-methyl-1-(6-methylheptyl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 156566670
2-decyl-2-methyl-1-(2-methyltetradecyl)cyclohexane-1-carboxylic acid
CID 170305020
1-(4-methylpentyl)cyclohex-3-en-1-ol
CID 66608445
2,11-dimethyldodecanoic acid
CID 22251841
16-methylheptadecanoic acid
CID 87200881
2,7-bis(11-methyldodecyl)octanedioic acid
CID 175152191
2,9-dimethyldecanoic acid
CID 22251838

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid?
The IUPAC name of 2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid (CID 175499416) is 2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid?
The canonical SMILES for 2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid is CC(C)CCCCCC1(C(=O)O)CCC=CC1(C)C(=O)O.
What is the InChIKey of 2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid?
The InChIKey is UYBSDSFYLSSLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-13(2)9-5-4-6-11-17(15(20)21)12-8-7-10-16(17,3)14(18)19/h7,10,13H,4-6,8-9,11-12H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid?
2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6-methylheptyl)cyclohex-3-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 175499416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).