2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one

C17H26O — CID 70617790

IUPAC2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one
SMILESC=CC(C)C(=O)C1CC=C(CCC=C(C)C)CC1
InChIInChI=1S/C17H26O/c1-5-14(4)17(18)16-11-9-15(10-12-16)8-6-7-13(2)3/h5,7,9,14,16H,1,6,8,10-12H2,2-4H3
InChIKeyZZNPIWDDKCLAJH-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.85
Rot. Bonds6

About 2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one

2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one (PubChem CID 70617790) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one
PubChem CID70617790
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one
SMILESC=CC(C)C(=O)C1CC=C(CCC=C(C)C)CC1
InChIInChI=1S/C17H26O/c1-5-14(4)17(18)16-11-9-15(10-12-16)8-6-7-13(2)3/h5,7,9,14,16H,1,6,8,10-12H2,2-4H3
InChIKeyZZNPIWDDKCLAJH-UHFFFAOYSA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethylideneamino]urea
CID 2840433
4-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpentyl)cyclohexene
CID 170652574
2-[3-[3-[3-[bis[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 169000882
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 88925503
6-[8-[6-[cyclopropylidene-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]hexylsulfanyl]octylsulfanyl]hexyl 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 167032311
(4S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylcyclohexene
CID 169000974
1-cyclopropyl-2-methylbut-3-en-1-one
CID 15467074
[4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 15745082
2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 170059840
2-(4-prop-1-en-2-ylcyclohexen-1-yl)ethyl prop-2-enoate
CID 102248268
3-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propanoic acid
CID 10583976
(4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 118312408

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one?
The IUPAC name of 2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one (CID 70617790) is 2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one.
What is the SMILES notation for 2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one?
The canonical SMILES for 2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one is C=CC(C)C(=O)C1CC=C(CCC=C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one?
The InChIKey is ZZNPIWDDKCLAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-5-14(4)17(18)16-11-9-15(10-12-16)8-6-7-13(2)3/h5,7,9,14,16H,1,6,8,10-12H2,2-4H3.
What are the key properties of 2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one?
2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one has a molecular weight of 246.39 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one is sourced from PubChem (CID 70617790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).