6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid

C18H30O4 — CID 69471127

IUPAC6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCC(C)(CC)OC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C18H30O4/c1-4-6-7-10-13-18(3,5-2)22-17(21)15-12-9-8-11-14(15)16(19)20/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,19,20)
InChIKeyDGWQAPWMYSPIFE-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.34
Rot. Bonds9

About 6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid

6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 69471127) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID69471127
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCC(C)(CC)OC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C18H30O4/c1-4-6-7-10-13-18(3,5-2)22-17(21)15-12-9-8-11-14(15)16(19)20/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,19,20)
InChIKeyDGWQAPWMYSPIFE-UHFFFAOYSA-N
XLogP4.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473641
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69477241
6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69470814
3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012053
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid
CID 20841611
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
CID 69473549

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid (CID 69471127) is 6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid is CCCCCCC(C)(CC)OC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DGWQAPWMYSPIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-4-6-7-10-13-18(3,5-2)22-17(21)15-12-9-8-11-14(15)16(19)20/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,19,20).
What are the key properties of 6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 310.43 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylnonan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69471127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).