1-cyclohexyldecylcyclohexane;isocyanic acid

C24H44N2O2 — CID 172810256

IUPAC1-cyclohexyldecylcyclohexane;isocyanic acid
SMILESCCCCCCCCCC(C1CCCCC1)C1CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C22H42.2CHNO/c1-2-3-4-5-6-7-14-19-22(20-15-10-8-11-16-20)21-17-12-9-13-18-21;2*2-1-3/h20-22H,2-19H2,1H3;2*2H
InChIKeySBQJBVPWOBGEMP-UHFFFAOYSA-N
MW392.63 g/mol
LogP7.71
Rot. Bonds10

About 1-cyclohexyldecylcyclohexane;isocyanic acid

1-cyclohexyldecylcyclohexane;isocyanic acid (PubChem CID 172810256) has the molecular formula C24H44N2O2 and a molecular weight of 392.63 g/mol. Its IUPAC name is 1-cyclohexyldecylcyclohexane;isocyanic acid.

Molecular Properties

Compound Name1-cyclohexyldecylcyclohexane;isocyanic acid
PubChem CID172810256
Molecular FormulaC24H44N2O2
Molecular Weight392.63 g/mol
Exact Mass392.34
IUPAC Name1-cyclohexyldecylcyclohexane;isocyanic acid
SMILESCCCCCCCCCC(C1CCCCC1)C1CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C22H42.2CHNO/c1-2-3-4-5-6-7-14-19-22(20-15-10-8-11-16-20)21-17-12-9-13-18-21;2*2-1-3/h20-22H,2-19H2,1H3;2*2H
InChIKeySBQJBVPWOBGEMP-UHFFFAOYSA-N
XLogP7.71
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexylheptylcyclohexane
CID 16404
1-cycloheptyldecylcycloheptane
CID 20559033
1-cyclopropylpentylcycloheptane
CID 91177068
1-cyclopropyloctylcyclopropane
CID 141276542
cyclohexane;isocyanic acid;nonadecane
CID 173074334
(5-butoxy-1-cyclooctylpentyl)cyclooctane
CID 57036242
hexadecan-8-ylcyclohexane
CID 91510029
undecan-5-ylcyclohexane
CID 524419
4-[1-(4-aminocyclohexyl)decyl]cyclohexan-1-amine
CID 150327650
4-[1-(4-hydroxycyclohexyl)decyl]cyclohexan-1-ol
CID 150695272
1-cycloheptylheptan-1-amine
CID 65399314
1-cyclooctylundecan-1-ol
CID 80603651

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyldecylcyclohexane;isocyanic acid?
The IUPAC name of 1-cyclohexyldecylcyclohexane;isocyanic acid (CID 172810256) is 1-cyclohexyldecylcyclohexane;isocyanic acid.
What is the SMILES notation for 1-cyclohexyldecylcyclohexane;isocyanic acid?
The canonical SMILES for 1-cyclohexyldecylcyclohexane;isocyanic acid is CCCCCCCCCC(C1CCCCC1)C1CCCCC1.N=C=O.N=C=O.
What is the InChIKey of 1-cyclohexyldecylcyclohexane;isocyanic acid?
The InChIKey is SBQJBVPWOBGEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42.2CHNO/c1-2-3-4-5-6-7-14-19-22(20-15-10-8-11-16-20)21-17-12-9-13-18-21;2*2-1-3/h20-22H,2-19H2,1H3;2*2H.
What are the key properties of 1-cyclohexyldecylcyclohexane;isocyanic acid?
1-cyclohexyldecylcyclohexane;isocyanic acid has a molecular weight of 392.63 g/mol, XLogP of 7.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyldecylcyclohexane;isocyanic acid is sourced from PubChem (CID 172810256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).