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

C20H30O3 — CID 579036

IUPAC2-but-3-enyl-8-methyl-11-propan-2-yl-3-prop-2-enyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESC=CCCC1=C(CC=C)C(=O)OC2(CC(C)CCC2C(C)C)O1
InChIInChI=1S/C20H30O3/c1-6-8-10-18-16(9-7-2)19(21)23-20(22-18)13-15(5)11-12-17(20)14(3)4/h6-7,14-15,17H,1-2,8-13H2,3-5H3
InChIKeyNBAMIUJRXOIVOP-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.14
Rot. Bonds6

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

2-but-3-enyl-8-methyl-11-propan-2-yl-3-prop-2-enyl-1,5-dioxaspiro[5.5]undec-2-en-4-one (PubChem CID 579036) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-but-3-enyl-8-methyl-11-propan-2-yl-3-prop-2-enyl-1,5-dioxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name2-but-3-enyl-8-methyl-11-propan-2-yl-3-prop-2-enyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
PubChem CID579036
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2-but-3-enyl-8-methyl-11-propan-2-yl-3-prop-2-enyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESC=CCCC1=C(CC=C)C(=O)OC2(CC(C)CCC2C(C)C)O1
InChIInChI=1S/C20H30O3/c1-6-8-10-18-16(9-7-2)19(21)23-20(22-18)13-15(5)11-12-17(20)14(3)4/h6-7,14-15,17H,1-2,8-13H2,3-5H3
InChIKeyNBAMIUJRXOIVOP-UHFFFAOYSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(6S,8R,11S)-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 15921426
(6R,8R,11S)-2,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 10988335
2,2,5-trimethyl-6-[[(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methyl]-1,3-dioxin-4-one
CID 134959657
(6S)-7-Isopropyl-2,10-dimethyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 57346442
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-4,10-dimethyl-
CID 574328
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-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

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-8-methyl-11-propan-2-yl-3-prop-2-enyl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of 2-but-3-enyl-8-methyl-11-propan-2-yl-3-prop-2-enyl-1,5-dioxaspiro[5.5]undec-2-en-4-one (CID 579036) is 2-but-3-enyl-8-methyl-11-propan-2-yl-3-prop-2-enyl-1,5-dioxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for 2-but-3-enyl-8-methyl-11-propan-2-yl-3-prop-2-enyl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for 2-but-3-enyl-8-methyl-11-propan-2-yl-3-prop-2-enyl-1,5-dioxaspiro[5.5]undec-2-en-4-one is C=CCCC1=C(CC=C)C(=O)OC2(CC(C)CCC2C(C)C)O1.
What is the InChIKey of 2-but-3-enyl-8-methyl-11-propan-2-yl-3-prop-2-enyl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The InChIKey is NBAMIUJRXOIVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-6-8-10-18-16(9-7-2)19(21)23-20(22-18)13-15(5)11-12-17(20)14(3)4/h6-7,14-15,17H,1-2,8-13H2,3-5H3.
What are the key properties of 2-but-3-enyl-8-methyl-11-propan-2-yl-3-prop-2-enyl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
2-but-3-enyl-8-methyl-11-propan-2-yl-3-prop-2-enyl-1,5-dioxaspiro[5.5]undec-2-en-4-one has a molecular weight of 318.46 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-8-methyl-11-propan-2-yl-3-prop-2-enyl-1,5-dioxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 579036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).