10-decoxy-3-heptylcyclododec-4-ene-1-carbonitrile

C30H55NO — CID 54489308

IUPAC10-decoxy-3-heptylcyclododec-4-ene-1-carbonitrile
SMILESCCCCCCCCCCOC1CCCCC=CC(CCCCCCC)CC(C#N)CC1
InChIInChI=1S/C30H55NO/c1-3-5-7-9-10-11-15-19-25-32-30-22-18-14-13-17-21-28(20-16-12-8-6-4-2)26-29(27-31)23-24-30/h17,21,28-30H,3-16,18-20,22-26H2,1-2H3
InChIKeyXUPCLGMHHDMCCS-UHFFFAOYSA-N
MW445.78 g/mol
LogP9.93
Rot. Bonds16

About 10-decoxy-3-heptylcyclododec-4-ene-1-carbonitrile

10-decoxy-3-heptylcyclododec-4-ene-1-carbonitrile (PubChem CID 54489308) has the molecular formula C30H55NO and a molecular weight of 445.78 g/mol. Its IUPAC name is 10-decoxy-3-heptylcyclododec-4-ene-1-carbonitrile.

Molecular Properties

Compound Name10-decoxy-3-heptylcyclododec-4-ene-1-carbonitrile
PubChem CID54489308
Molecular FormulaC30H55NO
Molecular Weight445.78 g/mol
Exact Mass445.43
IUPAC Name10-decoxy-3-heptylcyclododec-4-ene-1-carbonitrile
SMILESCCCCCCCCCCOC1CCCCC=CC(CCCCCCC)CC(C#N)CC1
InChIInChI=1S/C30H55NO/c1-3-5-7-9-10-11-15-19-25-32-30-22-18-14-13-17-21-28(20-16-12-8-6-4-2)26-29(27-31)23-24-30/h17,21,28-30H,3-16,18-20,22-26H2,1-2H3
InChIKeyXUPCLGMHHDMCCS-UHFFFAOYSA-N
XLogP9.93
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-decoxy-3-heptylcyclododec-4-ene-1-carbonitrile?
The IUPAC name of 10-decoxy-3-heptylcyclododec-4-ene-1-carbonitrile (CID 54489308) is 10-decoxy-3-heptylcyclododec-4-ene-1-carbonitrile.
What is the SMILES notation for 10-decoxy-3-heptylcyclododec-4-ene-1-carbonitrile?
The canonical SMILES for 10-decoxy-3-heptylcyclododec-4-ene-1-carbonitrile is CCCCCCCCCCOC1CCCCC=CC(CCCCCCC)CC(C#N)CC1.
What is the InChIKey of 10-decoxy-3-heptylcyclododec-4-ene-1-carbonitrile?
The InChIKey is XUPCLGMHHDMCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55NO/c1-3-5-7-9-10-11-15-19-25-32-30-22-18-14-13-17-21-28(20-16-12-8-6-4-2)26-29(27-31)23-24-30/h17,21,28-30H,3-16,18-20,22-26H2,1-2H3.
What are the key properties of 10-decoxy-3-heptylcyclododec-4-ene-1-carbonitrile?
10-decoxy-3-heptylcyclododec-4-ene-1-carbonitrile has a molecular weight of 445.78 g/mol, XLogP of 9.93, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-decoxy-3-heptylcyclododec-4-ene-1-carbonitrile is sourced from PubChem (CID 54489308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).