2-cyclohexyl-7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile

C29H37NO — CID 139797143

IUPAC2-cyclohexyl-7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
SMILESN#CC1C(O)C2CC1C1C2C2CC1C1(C3CCCCC3)C3CC(C4C5C=CC(C5)C43)C21
InChIInChI=1S/C29H37NO/c30-12-20-16-9-19(28(20)31)25-18-11-22(26(16)25)29(15-4-2-1-3-5-15)21-10-17(27(18)29)23-13-6-7-14(8-13)24(21)23/h6-7,13-28,31H,1-5,8-11H2
InChIKeyOYSXUYNAJXAULT-UHFFFAOYSA-N
MW415.62 g/mol
LogP5.29
Rot. Bonds1

About 2-cyclohexyl-7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile

2-cyclohexyl-7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile (PubChem CID 139797143) has the molecular formula C29H37NO and a molecular weight of 415.62 g/mol. Its IUPAC name is 2-cyclohexyl-7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile.

Molecular Properties

Compound Name2-cyclohexyl-7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
PubChem CID139797143
Molecular FormulaC29H37NO
Molecular Weight415.62 g/mol
Exact Mass415.29
IUPAC Name2-cyclohexyl-7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
SMILESN#CC1C(O)C2CC1C1C2C2CC1C1(C3CCCCC3)C3CC(C4C5C=CC(C5)C43)C21
InChIInChI=1S/C29H37NO/c30-12-20-16-9-19(28(20)31)25-18-11-22(26(16)25)29(15-4-2-1-3-5-15)21-10-17(27(18)29)23-13-6-7-14(8-13)24(21)23/h6-7,13-28,31H,1-5,8-11H2
InChIKeyOYSXUYNAJXAULT-UHFFFAOYSA-N
XLogP5.29
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-Methoxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
CID 139711733
5-Methoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
CID 139711743
7-Hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
CID 139796987
7-(Hydroxymethyl)octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
CID 139797035
1-Cyclohexyl-5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
CID 139797038
11-Cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol
CID 139797043
2-Cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6,7-diol
CID 139797045
8-Cyclohexyl-5-methylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-ol
CID 139797061
7-[(2-Methylpropan-2-yl)oxy]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
CID 139797067
5-Hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
CID 139797092
7-Methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol
CID 139797176
11-Cyclohexyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol
CID 139797185

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
The IUPAC name of 2-cyclohexyl-7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile (CID 139797143) is 2-cyclohexyl-7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile.
What is the SMILES notation for 2-cyclohexyl-7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
The canonical SMILES for 2-cyclohexyl-7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile is N#CC1C(O)C2CC1C1C2C2CC1C1(C3CCCCC3)C3CC(C4C5C=CC(C5)C43)C21.
What is the InChIKey of 2-cyclohexyl-7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
The InChIKey is OYSXUYNAJXAULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO/c30-12-20-16-9-19(28(20)31)25-18-11-22(26(16)25)29(15-4-2-1-3-5-15)21-10-17(27(18)29)23-13-6-7-14(8-13)24(21)23/h6-7,13-28,31H,1-5,8-11H2.
What are the key properties of 2-cyclohexyl-7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile?
2-cyclohexyl-7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile has a molecular weight of 415.62 g/mol, XLogP of 5.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-hydroxyoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile is sourced from PubChem (CID 139797143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).