5-(hydroxymethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile

C19H23NO — CID 139797058

IUPAC5-(hydroxymethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
SMILESN#CC1C(CO)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C19H23NO/c20-6-14-10-4-11(15(14)7-21)19-13-5-12(18(10)19)16-8-1-2-9(3-8)17(13)16/h1-2,8-19,21H,3-5,7H2
InChIKeyPRPFWHSOXMRZCZ-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.70
Rot. Bonds1

About 5-(hydroxymethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile

5-(hydroxymethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile (PubChem CID 139797058) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 5-(hydroxymethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile.

Molecular Properties

Compound Name5-(hydroxymethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
PubChem CID139797058
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name5-(hydroxymethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
SMILESN#CC1C(CO)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C19H23NO/c20-6-14-10-4-11(15(14)7-21)19-13-5-12(18(10)19)16-8-1-2-9(3-8)17(13)16/h1-2,8-19,21H,3-5,7H2
InChIKeyPRPFWHSOXMRZCZ-UHFFFAOYSA-N
XLogP2.70
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.70
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-(hydroxymethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
The IUPAC name of 5-(hydroxymethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile (CID 139797058) is 5-(hydroxymethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile.
What is the SMILES notation for 5-(hydroxymethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
The canonical SMILES for 5-(hydroxymethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile is N#CC1C(CO)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21.
What is the InChIKey of 5-(hydroxymethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
The InChIKey is PRPFWHSOXMRZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c20-6-14-10-4-11(15(14)7-21)19-13-5-12(18(10)19)16-8-1-2-9(3-8)17(13)16/h1-2,8-19,21H,3-5,7H2.
What are the key properties of 5-(hydroxymethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
5-(hydroxymethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile has a molecular weight of 281.40 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile is sourced from PubChem (CID 139797058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).