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

C19H23NO — CID 139711743

IUPAC5-methoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
SMILESCOC1C(C#N)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C19H23NO/c1-21-19-13-5-10(14(19)7-20)17-11-6-12(18(13)17)16-9-3-2-8(4-9)15(11)16/h2-3,8-19H,4-6H2,1H3
InChIKeyZKZDFPCNFOHXMQ-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.11
Rot. Bonds1

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

5-methoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile (PubChem CID 139711743) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 5-methoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile.

Molecular Properties

Compound Name5-methoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
PubChem CID139711743
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name5-methoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile
SMILESCOC1C(C#N)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C19H23NO/c1-21-19-13-5-10(14(19)7-20)17-11-6-12(18(13)17)16-9-3-2-8(4-9)15(11)16/h2-3,8-19H,4-6H2,1H3
InChIKeyZKZDFPCNFOHXMQ-UHFFFAOYSA-N
XLogP3.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
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-methoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
The IUPAC name of 5-methoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile (CID 139711743) is 5-methoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile.
What is the SMILES notation for 5-methoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
The canonical SMILES for 5-methoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile is COC1C(C#N)C2CC1C1C3CC(C4C5C=CC(C5)C34)C21.
What is the InChIKey of 5-methoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
The InChIKey is ZKZDFPCNFOHXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-21-19-13-5-10(14(19)7-20)17-11-6-12(18(13)17)16-9-3-2-8(4-9)15(11)16/h2-3,8-19H,4-6H2,1H3.
What are the key properties of 5-methoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile?
5-methoxyhexacyclo[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 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carbonitrile is sourced from PubChem (CID 139711743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).