1-(9-isocyanatononyl)-1-pentylcyclohexane

C21H39NO — CID 21257289

IUPAC1-(9-isocyanatononyl)-1-pentylcyclohexane
SMILESCCCCCC1(CCCCCCCCCN=C=O)CCCCC1
InChIInChI=1S/C21H39NO/c1-2-3-10-15-21(17-12-9-13-18-21)16-11-7-5-4-6-8-14-19-22-20-23/h2-19H2,1H3
InChIKeyYJIGCNMQELAEGU-UHFFFAOYSA-N
MW321.55 g/mol
LogP6.97
Rot. Bonds14

About 1-(9-isocyanatononyl)-1-pentylcyclohexane

1-(9-isocyanatononyl)-1-pentylcyclohexane (PubChem CID 21257289) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is 1-(9-isocyanatononyl)-1-pentylcyclohexane.

Molecular Properties

Compound Name1-(9-isocyanatononyl)-1-pentylcyclohexane
PubChem CID21257289
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name1-(9-isocyanatononyl)-1-pentylcyclohexane
SMILESCCCCCC1(CCCCCCCCCN=C=O)CCCCC1
InChIInChI=1S/C21H39NO/c1-2-3-10-15-21(17-12-9-13-18-21)16-11-7-5-4-6-8-14-19-22-20-23/h2-19H2,1H3
InChIKeyYJIGCNMQELAEGU-UHFFFAOYSA-N
XLogP6.97
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,1-bis(9-isocyanatononyl)cyclohexane
CID 150726745
1,1-di(nonyl)cyclopentane
CID 154318487
1-isocyanatodotriacontane
CID 87857577
1,1-dipentylcyclononane
CID 169026027
1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane
CID 19426414
1-decyl-1-isocyanatocyclohexane
CID 139909282
1-isocyanatopentane;isocyanic acid
CID 88728305
(1-hexylcyclohexyl)methanol
CID 66024993
2-(1-tetradecylcyclohexyl)acetic acid
CID 172766747
1-isocyanato-1-(5-isocyanatopentyl)cyclobutane
CID 23179085

Frequently Asked Questions

What is the IUPAC name of 1-(9-isocyanatononyl)-1-pentylcyclohexane?
The IUPAC name of 1-(9-isocyanatononyl)-1-pentylcyclohexane (CID 21257289) is 1-(9-isocyanatononyl)-1-pentylcyclohexane.
What is the SMILES notation for 1-(9-isocyanatononyl)-1-pentylcyclohexane?
The canonical SMILES for 1-(9-isocyanatononyl)-1-pentylcyclohexane is CCCCCC1(CCCCCCCCCN=C=O)CCCCC1.
What is the InChIKey of 1-(9-isocyanatononyl)-1-pentylcyclohexane?
The InChIKey is YJIGCNMQELAEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO/c1-2-3-10-15-21(17-12-9-13-18-21)16-11-7-5-4-6-8-14-19-22-20-23/h2-19H2,1H3.
What are the key properties of 1-(9-isocyanatononyl)-1-pentylcyclohexane?
1-(9-isocyanatononyl)-1-pentylcyclohexane has a molecular weight of 321.55 g/mol, XLogP of 6.97, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-isocyanatononyl)-1-pentylcyclohexane is sourced from PubChem (CID 21257289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).