(9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine

C30H53N — CID 134550357

IUPAC(9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine
SMILESC=C(/C=C\CC)NC(CC(C)C)C(C)CCC/C=C(C)/C=C/C1CCCC(C)(CC)C1
InChIInChI=1S/C30H53N/c1-9-11-17-27(7)31-29(22-24(3)4)26(6)16-13-12-15-25(5)19-20-28-18-14-21-30(8,10-2)23-28/h11,15,17,19-20,24,26,28-29,31H,7,9-10,12-14,16,18,21-23H2,1-6,8H3/b17-11-,20-19+,25-15+
InChIKeyRJPXMPKAPTXWMO-MGHIIAOPSA-N
MW427.76 g/mol
LogP9.39
Rot. Bonds14

About (9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine

(9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine (PubChem CID 134550357) has the molecular formula C30H53N and a molecular weight of 427.76 g/mol. Its IUPAC name is (9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine.

Molecular Properties

Compound Name(9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine
PubChem CID134550357
Molecular FormulaC30H53N
Molecular Weight427.76 g/mol
Exact Mass427.42
IUPAC Name(9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine
SMILESC=C(/C=C\CC)NC(CC(C)C)C(C)CCC/C=C(C)/C=C/C1CCCC(C)(CC)C1
InChIInChI=1S/C30H53N/c1-9-11-17-27(7)31-29(22-24(3)4)26(6)16-13-12-15-25(5)19-20-28-18-14-21-30(8,10-2)23-28/h11,15,17,19-20,24,26,28-29,31H,7,9-10,12-14,16,18,21-23H2,1-6,8H3/b17-11-,20-19+,25-15+
InChIKeyRJPXMPKAPTXWMO-MGHIIAOPSA-N
XLogP9.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.76
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine?
The IUPAC name of (9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine (CID 134550357) is (9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine.
What is the SMILES notation for (9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine?
The canonical SMILES for (9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine is C=C(/C=C\CC)NC(CC(C)C)C(C)CCC/C=C(C)/C=C/C1CCCC(C)(CC)C1.
What is the InChIKey of (9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine?
The InChIKey is RJPXMPKAPTXWMO-MGHIIAOPSA-N. The full InChI is InChI=1S/C30H53N/c1-9-11-17-27(7)31-29(22-24(3)4)26(6)16-13-12-15-25(5)19-20-28-18-14-21-30(8,10-2)23-28/h11,15,17,19-20,24,26,28-29,31H,7,9-10,12-14,16,18,21-23H2,1-6,8H3/b17-11-,20-19+,25-15+.
What are the key properties of (9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine?
(9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine has a molecular weight of 427.76 g/mol, XLogP of 9.39, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,11E)-12-(3-ethyl-3-methylcyclohexyl)-N-[(3Z)-hexa-1,3-dien-2-yl]-2,5,10-trimethyldodeca-9,11-dien-4-amine is sourced from PubChem (CID 134550357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).