(1,1-diethoxy-2-methyldecyl)cyclohexane

C21H42O2 — CID 151955749

IUPAC(1,1-diethoxy-2-methyldecyl)cyclohexane
SMILESCCCCCCCCC(C)C(OCC)(OCC)C1CCCCC1
InChIInChI=1S/C21H42O2/c1-5-8-9-10-11-13-16-19(4)21(22-6-2,23-7-3)20-17-14-12-15-18-20/h19-20H,5-18H2,1-4H3
InChIKeyTXPBSEDXZJECRF-UHFFFAOYSA-N
MW326.57 g/mol
LogP6.72
Rot. Bonds13

About (1,1-diethoxy-2-methyldecyl)cyclohexane

(1,1-diethoxy-2-methyldecyl)cyclohexane (PubChem CID 151955749) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is (1,1-diethoxy-2-methyldecyl)cyclohexane.

Molecular Properties

Compound Name(1,1-diethoxy-2-methyldecyl)cyclohexane
PubChem CID151955749
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name(1,1-diethoxy-2-methyldecyl)cyclohexane
SMILESCCCCCCCCC(C)C(OCC)(OCC)C1CCCCC1
InChIInChI=1S/C21H42O2/c1-5-8-9-10-11-13-16-19(4)21(22-6-2,23-7-3)20-17-14-12-15-18-20/h19-20H,5-18H2,1-4H3
InChIKeyTXPBSEDXZJECRF-UHFFFAOYSA-N
XLogP6.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1,1-diethoxy-2-methyldecyl)cyclohexane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,1-diethoxy-2-methyldecyl)cyclohexane?
The IUPAC name of (1,1-diethoxy-2-methyldecyl)cyclohexane (CID 151955749) is (1,1-diethoxy-2-methyldecyl)cyclohexane.
What is the SMILES notation for (1,1-diethoxy-2-methyldecyl)cyclohexane?
The canonical SMILES for (1,1-diethoxy-2-methyldecyl)cyclohexane is CCCCCCCCC(C)C(OCC)(OCC)C1CCCCC1.
What is the InChIKey of (1,1-diethoxy-2-methyldecyl)cyclohexane?
The InChIKey is TXPBSEDXZJECRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-5-8-9-10-11-13-16-19(4)21(22-6-2,23-7-3)20-17-14-12-15-18-20/h19-20H,5-18H2,1-4H3.
What are the key properties of (1,1-diethoxy-2-methyldecyl)cyclohexane?
(1,1-diethoxy-2-methyldecyl)cyclohexane has a molecular weight of 326.57 g/mol, XLogP of 6.72, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-diethoxy-2-methyldecyl)cyclohexane is sourced from PubChem (CID 151955749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).