7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione

C20H28O3 — CID 89216286

IUPAC7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione
SMILESCC(C)=CCC/C(C)=C/CC1CC2(CC=C1C)CC(=O)OC2=O
InChIInChI=1S/C20H28O3/c1-14(2)6-5-7-15(3)8-9-17-12-20(11-10-16(17)4)13-18(21)23-19(20)22/h6,8,10,17H,5,7,9,11-13H2,1-4H3/b15-8+
InChIKeyWDWHJLSAOAGJJW-OVCLIPMQSA-N
MW316.44 g/mol
LogP4.89
Rot. Bonds5

About 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione

7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione (PubChem CID 89216286) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione.

Molecular Properties

Compound Name7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione
PubChem CID89216286
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione
SMILESCC(C)=CCC/C(C)=C/CC1CC2(CC=C1C)CC(=O)OC2=O
InChIInChI=1S/C20H28O3/c1-14(2)6-5-7-15(3)8-9-17-12-20(11-10-16(17)4)13-18(21)23-19(20)22/h6,8,10,17H,5,7,9,11-13H2,1-4H3/b15-8+
InChIKeyWDWHJLSAOAGJJW-OVCLIPMQSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.89
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'}

Analyze 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

1,4-dimethyl-5-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid
CID 23138081
(4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 132915530
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]cyclohexan-1-one
CID 12619393
5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde
CID 123941390
3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide
CID 164597146
2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-4-methyl-2H-furan-5-one
CID 69099244
(3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide
CID 163110127
4-hydroxy-2-oxo-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide
CID 163110126
2-(3,7-dimethylocta-2,6-dienyl)-3,6-dimethylcyclohex-3-ene-1-carbaldehyde
CID 123323171
2-(3,7-dimethylocta-2,6-dienyl)cyclohexane-1,3-dione
CID 70579950
1-[4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2,3-dihydrofuran-3-yl]pyrrolidine
CID 91317525
2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 118674631

Frequently Asked Questions

What is the IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione?
The IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione (CID 89216286) is 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione.
What is the SMILES notation for 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione?
The canonical SMILES for 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione is CC(C)=CCC/C(C)=C/CC1CC2(CC=C1C)CC(=O)OC2=O.
What is the InChIKey of 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione?
The InChIKey is WDWHJLSAOAGJJW-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H28O3/c1-14(2)6-5-7-15(3)8-9-17-12-20(11-10-16(17)4)13-18(21)23-19(20)22/h6,8,10,17H,5,7,9,11-13H2,1-4H3/b15-8+.
What are the key properties of 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione?
7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione has a molecular weight of 316.44 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione is sourced from PubChem (CID 89216286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).