5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile

C18H21NO — CID 139797092

IUPAC5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
SMILESN#CC1C(O)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C18H21NO/c19-6-13-9-4-12(18(13)20)17-11-5-10(16(9)17)14-7-1-2-8(3-7)15(11)14/h1-2,7-18,20H,3-5H2
InChIKeySOMNOKZVXUHPKI-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.46
Rot. Bonds

About 5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile

5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile (PubChem CID 139797092) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile.

Molecular Properties

Compound Name5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
PubChem CID139797092
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
SMILESN#CC1C(O)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C18H21NO/c19-6-13-9-4-12(18(13)20)17-11-5-10(16(9)17)14-7-1-2-8(3-7)15(11)14/h1-2,7-18,20H,3-5H2
InChIKeySOMNOKZVXUHPKI-UHFFFAOYSA-N
XLogP2.46
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of 5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
The IUPAC name of 5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile (CID 139797092) is 5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile.
What is the SMILES notation for 5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
The canonical SMILES for 5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile is N#CC1C(O)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21.
What is the InChIKey of 5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
The InChIKey is SOMNOKZVXUHPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c19-6-13-9-4-12(18(13)20)17-11-5-10(16(9)17)14-7-1-2-8(3-7)15(11)14/h1-2,7-18,20H,3-5H2.
What are the key properties of 5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile has a molecular weight of 267.37 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile is sourced from PubChem (CID 139797092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).