3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one

C18H28O2 — CID 11369428

IUPAC3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCOC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C(C)C1
InChIInChI=1S/C18H28O2/c1-13(2)7-9-18(10-8-14(3)4)15(5)11-16(20-6)12-17(18)19/h7-8,12,15H,9-11H2,1-6H3
InChIKeyRQEFMKOTLLULKP-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.82
Rot. Bonds5

About 3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one

3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one (PubChem CID 11369428) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one
PubChem CID11369428
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCOC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C(C)C1
InChIInChI=1S/C18H28O2/c1-13(2)7-9-18(10-8-14(3)4)15(5)11-16(20-6)12-17(18)19/h7-8,12,15H,9-11H2,1-6H3
InChIKeyRQEFMKOTLLULKP-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 24749109
(5S)-5-ethenyl-5-hydroxy-3-methoxycyclopent-2-en-1-one
CID 163188885
(1R,5S,7R)-4-methoxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 16681574
(2R)-4-methoxy-2-[(2R,4S)-4-methyl-6-oxoheptan-2-yl]-2,3-dihydropyran-6-one
CID 146683654
3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 19845487
4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
CID 70558886
1-methoxy-3,5-dimethylcyclohexa-1,3-diene
CID 13418692
3-(4-methylpent-3-enoxy)cyclopent-2-en-1-one
CID 25223137
(1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
CID 174188241
5-but-3-enyl-3-methoxycyclopent-2-en-1-one
CID 25227873
1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 71447340
(5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one
CID 11346207

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The IUPAC name of 3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one (CID 11369428) is 3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one is COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C(C)C1.
What is the InChIKey of 3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The InChIKey is RQEFMKOTLLULKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-13(2)7-9-18(10-8-14(3)4)15(5)11-16(20-6)12-17(18)19/h7-8,12,15H,9-11H2,1-6H3.
What are the key properties of 3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one?
3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one has a molecular weight of 276.42 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11369428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).