3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one

C18H28O3 — CID 566426

IUPAC3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESC=CCCC1=C(C)OC2(CC(C)CCC2C(C)C)OC1=O
InChIInChI=1S/C18H28O3/c1-6-7-8-15-14(5)20-18(21-17(15)19)11-13(4)9-10-16(18)12(2)3/h6,12-13,16H,1,7-11H2,2-5H3
InChIKeyXDYITHCSXSFLBY-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.59
Rot. Bonds4

About 3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one

3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one (PubChem CID 566426) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
PubChem CID566426
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESC=CCCC1=C(C)OC2(CC(C)CCC2C(C)C)OC1=O
InChIInChI=1S/C18H28O3/c1-6-7-8-15-14(5)20-18(21-17(15)19)11-13(4)9-10-16(18)12(2)3/h6,12-13,16H,1,7-11H2,2-5H3
InChIKeyXDYITHCSXSFLBY-UHFFFAOYSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one
CID 134959657
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate
CID 134972875
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-[(E)-prop-1-enyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 101925412
(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
(5-Methyl-2-propan-2-ylcyclohexyl) cyclohexa-1,4-diene-1-carboxylate
CID 91511318
[(1S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 126698232
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

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of 3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one (CID 566426) is 3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for 3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for 3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one is C=CCCC1=C(C)OC2(CC(C)CCC2C(C)C)OC1=O.
What is the InChIKey of 3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The InChIKey is XDYITHCSXSFLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-6-7-8-15-14(5)20-18(21-17(15)19)11-13(4)9-10-16(18)12(2)3/h6,12-13,16H,1,7-11H2,2-5H3.
What are the key properties of 3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one has a molecular weight of 292.42 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 566426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).