(1-cyclohexyl-2-isocyanatopropan-2-yl)cyclohexane

C16H27NO — CID 140565723

IUPAC(1-cyclohexyl-2-isocyanatopropan-2-yl)cyclohexane
SMILESCC(CC1CCCCC1)(N=C=O)C1CCCCC1
InChIInChI=1S/C16H27NO/c1-16(17-13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h14-15H,2-12H2,1H3
InChIKeyRLGFTPKEPRFDJG-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.63
Rot. Bonds4

About (1-cyclohexyl-2-isocyanatopropan-2-yl)cyclohexane

(1-cyclohexyl-2-isocyanatopropan-2-yl)cyclohexane (PubChem CID 140565723) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (1-cyclohexyl-2-isocyanatopropan-2-yl)cyclohexane.

Molecular Properties

Compound Name(1-cyclohexyl-2-isocyanatopropan-2-yl)cyclohexane
PubChem CID140565723
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(1-cyclohexyl-2-isocyanatopropan-2-yl)cyclohexane
SMILESCC(CC1CCCCC1)(N=C=O)C1CCCCC1
InChIInChI=1S/C16H27NO/c1-16(17-13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h14-15H,2-12H2,1H3
InChIKeyRLGFTPKEPRFDJG-UHFFFAOYSA-N
XLogP4.63
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexylpropane-2-thiol
CID 57421215
(2S)-2-cyclohexyl-2-isocyanatopropanoic acid
CID 87195547
[cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid
CID 175869478
[cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid
CID 87961065
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;2,2-dimethylpropylcyclobutane;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylcyclopentane;2,2-dimethylpropylcyclopropane
CID 161188745
2-amino-1-cyclohexylpropan-2-ol
CID 57094409
2,2-dimethylpropane;2,2-dimethylpropylcyclobutane
CID 167591215
[cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate
CID 118916406
(3,3,3-trifluoro-2,2-dimethylpropyl)cyclopentane
CID 118360308
1-cyclohexyl-2-methylpropan-2-ol;ethane
CID 91251798
(3-bromo-2-cyclopropyl-2-methylpropyl)cyclohexane
CID 83150787
3-cyclohexyl-2-cyclopropyl-2-methylpropan-1-amine
CID 83149608

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-2-isocyanatopropan-2-yl)cyclohexane?
The IUPAC name of (1-cyclohexyl-2-isocyanatopropan-2-yl)cyclohexane (CID 140565723) is (1-cyclohexyl-2-isocyanatopropan-2-yl)cyclohexane.
What is the SMILES notation for (1-cyclohexyl-2-isocyanatopropan-2-yl)cyclohexane?
The canonical SMILES for (1-cyclohexyl-2-isocyanatopropan-2-yl)cyclohexane is CC(CC1CCCCC1)(N=C=O)C1CCCCC1.
What is the InChIKey of (1-cyclohexyl-2-isocyanatopropan-2-yl)cyclohexane?
The InChIKey is RLGFTPKEPRFDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-16(17-13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h14-15H,2-12H2,1H3.
What are the key properties of (1-cyclohexyl-2-isocyanatopropan-2-yl)cyclohexane?
(1-cyclohexyl-2-isocyanatopropan-2-yl)cyclohexane has a molecular weight of 249.40 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-2-isocyanatopropan-2-yl)cyclohexane is sourced from PubChem (CID 140565723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).