3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid

C17H28O4 — CID 23344493

IUPAC3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid
SMILESCCC1(CCCC2CCCCC2)CC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C17H28O4/c1-2-16(10-6-9-13-7-4-3-5-8-13)11-17(12-16,14(18)19)15(20)21/h13H,2-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyNDNLRSOWQUZFFO-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.08
Rot. Bonds7

About 3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid

3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid (PubChem CID 23344493) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid
PubChem CID23344493
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid
SMILESCCC1(CCCC2CCCCC2)CC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C17H28O4/c1-2-16(10-6-9-13-7-4-3-5-8-13)11-17(12-16,14(18)19)15(20)21/h13H,2-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyNDNLRSOWQUZFFO-UHFFFAOYSA-N
XLogP4.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic 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-(3-cyclohexylpropyl)-3-ethylcyclobutyl]-3-iodoprop-2-enal
CID 173443037
3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid
CID 23344470
heptylcyclohexane;propan-2-one
CID 143570854
carbonyl dichloride;pentylcyclohexane
CID 19977556
CID 131865884
CID 131865884
4-cyclohexylbutanoic acid;λ2-plumbane
CID 173062750
4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid
CID 82929194
1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid
CID 114193201
[2-(3-cyclopentylpropyl)oxiran-2-yl] ethyl carbonate
CID 88709119
3-cyclohexadecylpropylcyclohexadecane
CID 57270632
4-cyclopentylbutylcyclohexane
CID 144547696
7-cyclohexylheptanoic acid
CID 71560336

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid?
The IUPAC name of 3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid (CID 23344493) is 3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid.
What is the SMILES notation for 3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid?
The canonical SMILES for 3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid is CCC1(CCCC2CCCCC2)CC(C(=O)O)(C(=O)O)C1.
What is the InChIKey of 3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid?
The InChIKey is NDNLRSOWQUZFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-2-16(10-6-9-13-7-4-3-5-8-13)11-17(12-16,14(18)19)15(20)21/h13H,2-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid?
3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 23344493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).