3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one

C25H41NO — CID 155725846

IUPAC3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one
SMILESCCC/C=C(C)/C(=C\C1=C(C)CCCC1)/N=C(\CCCC)C(=O)C(C)CC
InChIInChI=1S/C25H41NO/c1-7-10-14-21(6)24(18-22-16-13-12-15-20(22)5)26-23(17-11-8-2)25(27)19(4)9-3/h14,18-19H,7-13,15-17H2,1-6H3/b21-14+,24-18+,26-23+
InChIKeyHDJKYMALVAGMPM-MSGQQVPPSA-N
MW371.61 g/mol
LogP7.75
Rot. Bonds11

About 3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one

3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one (PubChem CID 155725846) has the molecular formula C25H41NO and a molecular weight of 371.61 g/mol. Its IUPAC name is 3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one.

Molecular Properties

Compound Name3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one
PubChem CID155725846
Molecular FormulaC25H41NO
Molecular Weight371.61 g/mol
Exact Mass371.32
IUPAC Name3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one
SMILESCCC/C=C(C)/C(=C\C1=C(C)CCCC1)/N=C(\CCCC)C(=O)C(C)CC
InChIInChI=1S/C25H41NO/c1-7-10-14-21(6)24(18-22-16-13-12-15-20(22)5)26-23(17-11-8-2)25(27)19(4)9-3/h14,18-19H,7-13,15-17H2,1-6H3/b21-14+,24-18+,26-23+
InChIKeyHDJKYMALVAGMPM-MSGQQVPPSA-N
XLogP7.75
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 155725845
CID 155725845
N-[(2E,4E,6E)-2-chloro-3,6-dimethyldeca-2,4,6-trien-5-yl]hexan-2-imine
CID 153345490
acetylene;2,3-dimethylbuta-1,3-diene;1-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-2-methylcyclohexene;ethane;3-methylhexane;methylphosphane;2-methylpropane;pentane;prop-1-ene;toluene
CID 155725999
4-butan-2-yl-2,3-dimethyloct-4-ene
CID 123920720
(E)-2-methylhex-2-enoate;2-methylidenehexanoate
CID 21275729
N'-[(2E,4E,6E)-1,1,1-trifluoro-2,6-dimethyldeca-2,4,6-trien-5-yl]pentanimidamide
CID 153345700
1,1,1-tribromohexan-2-one
CID 154116668
1-[2-[(E)-hex-1-enyl]cyclohexen-1-yl]ethanone
CID 24975299
methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)hex-2-enoate
CID 102089276
5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one
CID 173289883
2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid
CID 155725884
4-ethylidene-3-methyloctane
CID 90798217

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one?
The IUPAC name of 3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one (CID 155725846) is 3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one.
What is the SMILES notation for 3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one?
The canonical SMILES for 3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one is CCC/C=C(C)/C(=C\C1=C(C)CCCC1)/N=C(\CCCC)C(=O)C(C)CC.
What is the InChIKey of 3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one?
The InChIKey is HDJKYMALVAGMPM-MSGQQVPPSA-N. The full InChI is InChI=1S/C25H41NO/c1-7-10-14-21(6)24(18-22-16-13-12-15-20(22)5)26-23(17-11-8-2)25(27)19(4)9-3/h14,18-19H,7-13,15-17H2,1-6H3/b21-14+,24-18+,26-23+.
What are the key properties of 3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one?
3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one has a molecular weight of 371.61 g/mol, XLogP of 7.75, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1E,3E)-3-methyl-1-(2-methylcyclohexen-1-yl)hepta-1,3-dien-2-yl]iminononan-4-one is sourced from PubChem (CID 155725846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).