1-[6-methyl-5-(3-methyl-4-prop-2-enylhepta-2,5-dien-2-yl)cyclohex-3-en-1-yl]ethanone

C20H30O — CID 123670154

IUPAC1-[6-methyl-5-(3-methyl-4-prop-2-enylhepta-2,5-dien-2-yl)cyclohex-3-en-1-yl]ethanone
SMILESC=CCC(C=CC)C(C)=C(C)C1C=CCC(C(C)=O)C1C
InChIInChI=1S/C20H30O/c1-7-10-18(11-8-2)14(3)15(4)19-12-9-13-20(16(19)5)17(6)21/h7-9,11-12,16,18-20H,1,10,13H2,2-6H3
InChIKeyUWVHCVPAZUORJB-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.51
Rot. Bonds6

About 1-[6-methyl-5-(3-methyl-4-prop-2-enylhepta-2,5-dien-2-yl)cyclohex-3-en-1-yl]ethanone

1-[6-methyl-5-(3-methyl-4-prop-2-enylhepta-2,5-dien-2-yl)cyclohex-3-en-1-yl]ethanone (PubChem CID 123670154) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-[6-methyl-5-(3-methyl-4-prop-2-enylhepta-2,5-dien-2-yl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-methyl-5-(3-methyl-4-prop-2-enylhepta-2,5-dien-2-yl)cyclohex-3-en-1-yl]ethanone
PubChem CID123670154
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name1-[6-methyl-5-(3-methyl-4-prop-2-enylhepta-2,5-dien-2-yl)cyclohex-3-en-1-yl]ethanone
SMILESC=CCC(C=CC)C(C)=C(C)C1C=CCC(C(C)=O)C1C
InChIInChI=1S/C20H30O/c1-7-10-18(11-8-2)14(3)15(4)19-12-9-13-20(16(19)5)17(6)21/h7-9,11-12,16,18-20H,1,10,13H2,2-6H3
InChIKeyUWVHCVPAZUORJB-UHFFFAOYSA-N
XLogP5.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.51
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-(5-methoxy-6-methylcyclohex-3-en-1-yl)ethanone
CID 130029378
(5E)-5,8-dimethyl-4-[(Z)-prop-1-enyl]nona-1,5,7-triene;ethane;methane
CID 143234765
3-ethenylhex-5-en-2-one
CID 529432
(1Z,4Z)-2-amino-3-prop-2-enylhexa-1,4-diene-1-thiol
CID 88578836
2-(2-methoxypent-3-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 152655478
[(1R)-1-[(3aS,4S,8S,8aR)-4-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxol-8-yl]but-3-enyl] acetate
CID 101024375
hepta-1,5-dien-4-yl 2-methylprop-2-enoate
CID 54100239
acetic acid;hexa-1,4-diene
CID 174398643
2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid
CID 76520107
(1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104961983
(5R,6Z)-5-isocyanato-4-methylocta-1,6-diene
CID 139331983
(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 98091255

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-5-(3-methyl-4-prop-2-enylhepta-2,5-dien-2-yl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[6-methyl-5-(3-methyl-4-prop-2-enylhepta-2,5-dien-2-yl)cyclohex-3-en-1-yl]ethanone (CID 123670154) is 1-[6-methyl-5-(3-methyl-4-prop-2-enylhepta-2,5-dien-2-yl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[6-methyl-5-(3-methyl-4-prop-2-enylhepta-2,5-dien-2-yl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[6-methyl-5-(3-methyl-4-prop-2-enylhepta-2,5-dien-2-yl)cyclohex-3-en-1-yl]ethanone is C=CCC(C=CC)C(C)=C(C)C1C=CCC(C(C)=O)C1C.
What is the InChIKey of 1-[6-methyl-5-(3-methyl-4-prop-2-enylhepta-2,5-dien-2-yl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is UWVHCVPAZUORJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O/c1-7-10-18(11-8-2)14(3)15(4)19-12-9-13-20(16(19)5)17(6)21/h7-9,11-12,16,18-20H,1,10,13H2,2-6H3.
What are the key properties of 1-[6-methyl-5-(3-methyl-4-prop-2-enylhepta-2,5-dien-2-yl)cyclohex-3-en-1-yl]ethanone?
1-[6-methyl-5-(3-methyl-4-prop-2-enylhepta-2,5-dien-2-yl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 286.46 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-5-(3-methyl-4-prop-2-enylhepta-2,5-dien-2-yl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 123670154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).