5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

C17H24O3 — CID 24749109

IUPAC5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
SMILESCOC1=CC(=O)CC(=O)C1(CC=C(C)C)CC=C(C)C
InChIInChI=1S/C17H24O3/c1-12(2)6-8-17(9-7-13(3)4)15(19)10-14(18)11-16(17)20-5/h6-7,11H,8-10H2,1-5H3
InChIKeyLEFAQQGYGUBVCH-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.76
Rot. Bonds5

About 5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione (PubChem CID 24749109) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
PubChem CID24749109
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
SMILESCOC1=CC(=O)CC(=O)C1(CC=C(C)C)CC=C(C)C
InChIInChI=1S/C17H24O3/c1-12(2)6-8-17(9-7-13(3)4)15(19)10-14(18)11-16(17)20-5/h6-7,11H,8-10H2,1-5H3
InChIKeyLEFAQQGYGUBVCH-UHFFFAOYSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 11369428
3-(4-methylpent-3-enoxy)cyclopent-2-en-1-one
CID 25223137
(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
(3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one
CID 71109639
3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene
CID 173064483
7-methoxy-3,3-bis(3-methylbut-2-enyl)-1H-quinoline-2,4-dione
CID 14261756
4-(methoxyamino)-4-(3-methylbut-2-enyl)naphthalene-1,3-dione
CID 90713148
(9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one
CID 90139149
6,8-dihydroxy-3-methoxy-1,1,7-tris(3-methylbut-2-enyl)-9-methylidenexanthen-2-one
CID 89142912
(3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 24859770
5,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 140996099
(6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 118674660

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione (CID 24749109) is 5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione is COC1=CC(=O)CC(=O)C1(CC=C(C)C)CC=C(C)C.
What is the InChIKey of 5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
The InChIKey is LEFAQQGYGUBVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-12(2)6-8-17(9-7-13(3)4)15(19)10-14(18)11-16(17)20-5/h6-7,11H,8-10H2,1-5H3.
What are the key properties of 5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione has a molecular weight of 276.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 24749109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).