1-[(3-but-2-enylidene-4-methylcyclohexen-1-yl)-(6-methylundeca-2,8-dien-3-yl)amino]hexan-2-one

C29H47NO — CID 91015745

IUPAC1-[(3-but-2-enylidene-4-methylcyclohexen-1-yl)-(6-methylundeca-2,8-dien-3-yl)amino]hexan-2-one
SMILESCC=CC=C1C=C(N(CC(=O)CCCC)C(=CC)CCC(C)CC=CCC)CCC1C
InChIInChI=1S/C29H47NO/c1-7-11-14-15-24(5)18-20-27(10-4)30(23-29(31)17-13-9-3)28-21-19-25(6)26(22-28)16-12-8-2/h8,10-12,14,16,22,24-25H,7,9,13,15,17-21,23H2,1-6H3
InChIKeyJGLBBTQPMPOFKK-UHFFFAOYSA-N
MW425.70 g/mol
LogP8.54
Rot. Bonds14

About 1-[(3-but-2-enylidene-4-methylcyclohexen-1-yl)-(6-methylundeca-2,8-dien-3-yl)amino]hexan-2-one

1-[(3-but-2-enylidene-4-methylcyclohexen-1-yl)-(6-methylundeca-2,8-dien-3-yl)amino]hexan-2-one (PubChem CID 91015745) has the molecular formula C29H47NO and a molecular weight of 425.70 g/mol. Its IUPAC name is 1-[(3-but-2-enylidene-4-methylcyclohexen-1-yl)-(6-methylundeca-2,8-dien-3-yl)amino]hexan-2-one.

Molecular Properties

Compound Name1-[(3-but-2-enylidene-4-methylcyclohexen-1-yl)-(6-methylundeca-2,8-dien-3-yl)amino]hexan-2-one
PubChem CID91015745
Molecular FormulaC29H47NO
Molecular Weight425.70 g/mol
Exact Mass425.37
IUPAC Name1-[(3-but-2-enylidene-4-methylcyclohexen-1-yl)-(6-methylundeca-2,8-dien-3-yl)amino]hexan-2-one
SMILESCC=CC=C1C=C(N(CC(=O)CCCC)C(=CC)CCC(C)CC=CCC)CCC1C
InChIInChI=1S/C29H47NO/c1-7-11-14-15-24(5)18-20-27(10-4)30(23-29(31)17-13-9-3)28-21-19-25(6)26(22-28)16-12-8-2/h8,10-12,14,16,22,24-25H,7,9,13,15,17-21,23H2,1-6H3
InChIKeyJGLBBTQPMPOFKK-UHFFFAOYSA-N
XLogP8.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-but-2-enylidene-4-methylcyclohexen-1-yl)-(6-methylundeca-2,8-dien-3-yl)amino]hexan-2-one?
The IUPAC name of 1-[(3-but-2-enylidene-4-methylcyclohexen-1-yl)-(6-methylundeca-2,8-dien-3-yl)amino]hexan-2-one (CID 91015745) is 1-[(3-but-2-enylidene-4-methylcyclohexen-1-yl)-(6-methylundeca-2,8-dien-3-yl)amino]hexan-2-one.
What is the SMILES notation for 1-[(3-but-2-enylidene-4-methylcyclohexen-1-yl)-(6-methylundeca-2,8-dien-3-yl)amino]hexan-2-one?
The canonical SMILES for 1-[(3-but-2-enylidene-4-methylcyclohexen-1-yl)-(6-methylundeca-2,8-dien-3-yl)amino]hexan-2-one is CC=CC=C1C=C(N(CC(=O)CCCC)C(=CC)CCC(C)CC=CCC)CCC1C.
What is the InChIKey of 1-[(3-but-2-enylidene-4-methylcyclohexen-1-yl)-(6-methylundeca-2,8-dien-3-yl)amino]hexan-2-one?
The InChIKey is JGLBBTQPMPOFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO/c1-7-11-14-15-24(5)18-20-27(10-4)30(23-29(31)17-13-9-3)28-21-19-25(6)26(22-28)16-12-8-2/h8,10-12,14,16,22,24-25H,7,9,13,15,17-21,23H2,1-6H3.
What are the key properties of 1-[(3-but-2-enylidene-4-methylcyclohexen-1-yl)-(6-methylundeca-2,8-dien-3-yl)amino]hexan-2-one?
1-[(3-but-2-enylidene-4-methylcyclohexen-1-yl)-(6-methylundeca-2,8-dien-3-yl)amino]hexan-2-one has a molecular weight of 425.70 g/mol, XLogP of 8.54, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-but-2-enylidene-4-methylcyclohexen-1-yl)-(6-methylundeca-2,8-dien-3-yl)amino]hexan-2-one is sourced from PubChem (CID 91015745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).