2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one

C18H26O3 — CID 134959657

IUPAC2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one
SMILESC=C(C)[C@@H]1CCC(=C)[C@H](CC2=C(C)C(=O)OC(C)(C)O2)C1
InChIInChI=1S/C18H26O3/c1-11(2)14-8-7-12(3)15(9-14)10-16-13(4)17(19)21-18(5,6)20-16/h14-15H,1,3,7-10H2,2,4-6H3/t14-,15+/m1/s1
InChIKeyGKQYVVGWUUALIK-CABCVRRESA-N
MW290.40 g/mol
LogP4.51
Rot. Bonds3

About 2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one

2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one (PubChem CID 134959657) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one
PubChem CID134959657
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one
SMILESC=C(C)[C@@H]1CCC(=C)[C@H](CC2=C(C)C(=O)OC(C)(C)O2)C1
InChIInChI=1S/C18H26O3/c1-11(2)14-8-7-12(3)15(9-14)10-16-13(4)17(19)21-18(5,6)20-16/h14-15H,1,3,7-10H2,2,4-6H3/t14-,15+/m1/s1
InChIKeyGKQYVVGWUUALIK-CABCVRRESA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-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

1,5-Dioxaspiro[5.5]undec-3-en-2-on, 3-(3-butenyl)-7-isopropyl-4,10-dimethyl-
CID 566426
1,5-Dioxaspiro[5.5]undec-3-en-2-one, 7-isopropyl-10-methyl-4-(4-penten-2-yl)-
CID 574532
1,5-Dioxaspiro[5.5]undec-2-en-4-one, 2-(3-butenyl)-7-isopropyl-10-methyl-3-(2-propenyl)-
CID 579036
1,5-Dioxaspiro[5.5]undec-3-en-2-one, 7-isopropyl-4,10-dimethyl-3-(2-propenyl)-
CID 579909
(6S,8R,11S)-8-methyl-11-propan-2-yl-2-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 10984044
(6S,8R,11S)-8-methyl-11-propan-2-yl-2-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 90892733
6-[(2R)-1-cyclohexylbutan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one
CID 141810922
6-[(2R)-1-cyclohexylbutan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one;propane
CID 141810937
6-[(2S)-1-cyclohexylpentan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one
CID 141810966
6-(1-Cyclohexylbutan-2-yl)-2,2-dimethyl-1,3-dioxin-4-one
CID 141810988
6-[1-(Cyclohexen-1-yl)butan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one
CID 141811045
(6S,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 10564568

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one?
The IUPAC name of 2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one (CID 134959657) is 2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one.
What is the SMILES notation for 2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one?
The canonical SMILES for 2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one is C=C(C)[C@@H]1CCC(=C)[C@H](CC2=C(C)C(=O)OC(C)(C)O2)C1.
What is the InChIKey of 2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one?
The InChIKey is GKQYVVGWUUALIK-CABCVRRESA-N. The full InChI is InChI=1S/C18H26O3/c1-11(2)14-8-7-12(3)15(9-14)10-16-13(4)17(19)21-18(5,6)20-16/h14-15H,1,3,7-10H2,2,4-6H3/t14-,15+/m1/s1.
What are the key properties of 2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one?
2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one has a molecular weight of 290.40 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one is sourced from PubChem (CID 134959657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).