1-[3-[5-[(3E,5E,7E)-3,11-dimethyltrideca-3,5,7,12-tetraenyl]-2-methylcyclohexyl]buta-1,3-dien-2-yl]-2-methylpiperidine

C32H51N — CID 155723694

IUPAC1-[3-[5-[(3E,5E,7E)-3,11-dimethyltrideca-3,5,7,12-tetraenyl]-2-methylcyclohexyl]buta-1,3-dien-2-yl]-2-methylpiperidine
SMILESC=CC(C)CC/C=C/C=C/C=C(\C)CCC1CCC(C)C(C(=C)C(=C)N2CCCCC2C)C1
InChIInChI=1S/C32H51N/c1-8-25(2)16-12-10-9-11-13-17-26(3)19-21-31-22-20-27(4)32(24-31)29(6)30(7)33-23-15-14-18-28(33)5/h8-11,13,17,25,27-28,31-32H,1,6-7,12,14-16,18-24H2,2-5H3/b10-9+,13-11+,26-17+
InChIKeySOEMAFZIRKOKQO-OBVAIOMHSA-N
MW449.77 g/mol
LogP9.42
Rot. Bonds12

About 1-[3-[5-[(3E,5E,7E)-3,11-dimethyltrideca-3,5,7,12-tetraenyl]-2-methylcyclohexyl]buta-1,3-dien-2-yl]-2-methylpiperidine

1-[3-[5-[(3E,5E,7E)-3,11-dimethyltrideca-3,5,7,12-tetraenyl]-2-methylcyclohexyl]buta-1,3-dien-2-yl]-2-methylpiperidine (PubChem CID 155723694) has the molecular formula C32H51N and a molecular weight of 449.77 g/mol. Its IUPAC name is 1-[3-[5-[(3E,5E,7E)-3,11-dimethyltrideca-3,5,7,12-tetraenyl]-2-methylcyclohexyl]buta-1,3-dien-2-yl]-2-methylpiperidine.

Molecular Properties

Compound Name1-[3-[5-[(3E,5E,7E)-3,11-dimethyltrideca-3,5,7,12-tetraenyl]-2-methylcyclohexyl]buta-1,3-dien-2-yl]-2-methylpiperidine
PubChem CID155723694
Molecular FormulaC32H51N
Molecular Weight449.77 g/mol
Exact Mass449.40
IUPAC Name1-[3-[5-[(3E,5E,7E)-3,11-dimethyltrideca-3,5,7,12-tetraenyl]-2-methylcyclohexyl]buta-1,3-dien-2-yl]-2-methylpiperidine
SMILESC=CC(C)CC/C=C/C=C/C=C(\C)CCC1CCC(C)C(C(=C)C(=C)N2CCCCC2C)C1
InChIInChI=1S/C32H51N/c1-8-25(2)16-12-10-9-11-13-17-26(3)19-21-31-22-20-27(4)32(24-31)29(6)30(7)33-23-15-14-18-28(33)5/h8-11,13,17,25,27-28,31-32H,1,6-7,12,14-16,18-24H2,2-5H3/b10-9+,13-11+,26-17+
InChIKeySOEMAFZIRKOKQO-OBVAIOMHSA-N
XLogP9.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.77
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(3E,5E,7E)-3,11-dimethyltrideca-3,5,7,12-tetraenyl]-2-methylcyclohexyl]buta-1,3-dien-2-yl]-2-methylpiperidine?
The IUPAC name of 1-[3-[5-[(3E,5E,7E)-3,11-dimethyltrideca-3,5,7,12-tetraenyl]-2-methylcyclohexyl]buta-1,3-dien-2-yl]-2-methylpiperidine (CID 155723694) is 1-[3-[5-[(3E,5E,7E)-3,11-dimethyltrideca-3,5,7,12-tetraenyl]-2-methylcyclohexyl]buta-1,3-dien-2-yl]-2-methylpiperidine.
What is the SMILES notation for 1-[3-[5-[(3E,5E,7E)-3,11-dimethyltrideca-3,5,7,12-tetraenyl]-2-methylcyclohexyl]buta-1,3-dien-2-yl]-2-methylpiperidine?
The canonical SMILES for 1-[3-[5-[(3E,5E,7E)-3,11-dimethyltrideca-3,5,7,12-tetraenyl]-2-methylcyclohexyl]buta-1,3-dien-2-yl]-2-methylpiperidine is C=CC(C)CC/C=C/C=C/C=C(\C)CCC1CCC(C)C(C(=C)C(=C)N2CCCCC2C)C1.
What is the InChIKey of 1-[3-[5-[(3E,5E,7E)-3,11-dimethyltrideca-3,5,7,12-tetraenyl]-2-methylcyclohexyl]buta-1,3-dien-2-yl]-2-methylpiperidine?
The InChIKey is SOEMAFZIRKOKQO-OBVAIOMHSA-N. The full InChI is InChI=1S/C32H51N/c1-8-25(2)16-12-10-9-11-13-17-26(3)19-21-31-22-20-27(4)32(24-31)29(6)30(7)33-23-15-14-18-28(33)5/h8-11,13,17,25,27-28,31-32H,1,6-7,12,14-16,18-24H2,2-5H3/b10-9+,13-11+,26-17+.
What are the key properties of 1-[3-[5-[(3E,5E,7E)-3,11-dimethyltrideca-3,5,7,12-tetraenyl]-2-methylcyclohexyl]buta-1,3-dien-2-yl]-2-methylpiperidine?
1-[3-[5-[(3E,5E,7E)-3,11-dimethyltrideca-3,5,7,12-tetraenyl]-2-methylcyclohexyl]buta-1,3-dien-2-yl]-2-methylpiperidine has a molecular weight of 449.77 g/mol, XLogP of 9.42, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(3E,5E,7E)-3,11-dimethyltrideca-3,5,7,12-tetraenyl]-2-methylcyclohexyl]buta-1,3-dien-2-yl]-2-methylpiperidine is sourced from PubChem (CID 155723694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).