3-(3,4,4-trimethylpenta-1,2-dienyl)oxan-2-one

C13H20O2 — CID 134995276

IUPAC3-(3,4,4-trimethylpenta-1,2-dienyl)oxan-2-one
SMILESCC(=C=CC1CCCOC1=O)C(C)(C)C
InChIInChI=1S/C13H20O2/c1-10(13(2,3)4)7-8-11-6-5-9-15-12(11)14/h8,11H,5-6,9H2,1-4H3
InChIKeyJUJISINGPJYNDJ-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.09
Rot. Bonds1

About 3-(3,4,4-trimethylpenta-1,2-dienyl)oxan-2-one

3-(3,4,4-trimethylpenta-1,2-dienyl)oxan-2-one (PubChem CID 134995276) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-(3,4,4-trimethylpenta-1,2-dienyl)oxan-2-one.

Molecular Properties

Compound Name3-(3,4,4-trimethylpenta-1,2-dienyl)oxan-2-one
PubChem CID134995276
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-(3,4,4-trimethylpenta-1,2-dienyl)oxan-2-one
SMILESCC(=C=CC1CCCOC1=O)C(C)(C)C
InChIInChI=1S/C13H20O2/c1-10(13(2,3)4)7-8-11-6-5-9-15-12(11)14/h8,11H,5-6,9H2,1-4H3
InChIKeyJUJISINGPJYNDJ-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Vinyl-4-hydroxypentalactone
CID 356813
Ethyl 2,2,4-trimethylpent-4-enoate
CID 13111080
(4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one
CID 10702906
Tetrahydrodimethyl-3-(5-methylhept-2-en-2-yl)pyran-2-one
CID 133083930
Ethyl 4,4-dimethyl-3-methylidenepentanoate
CID 13351028
4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one
CID 10035584
3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one
CID 10261483
4-ethyl-5-methyl-5-[(E)-prop-1-enyl]oxan-2-one
CID 10419824
Ethyl 2,4,4-trimethyl-3-methylidenepentanoate
CID 13929104
Ethyl 4,4-dimethylhex-5-enoate
CID 15535282
2,2,4-Trimethylpent-4-enyl 3-methylbutanoate
CID 15800967
3,5-dimethyl-5-[(Z)-prop-1-enyl]oxan-2-one
CID 57564448

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4-trimethylpenta-1,2-dienyl)oxan-2-one?
The IUPAC name of 3-(3,4,4-trimethylpenta-1,2-dienyl)oxan-2-one (CID 134995276) is 3-(3,4,4-trimethylpenta-1,2-dienyl)oxan-2-one.
What is the SMILES notation for 3-(3,4,4-trimethylpenta-1,2-dienyl)oxan-2-one?
The canonical SMILES for 3-(3,4,4-trimethylpenta-1,2-dienyl)oxan-2-one is CC(=C=CC1CCCOC1=O)C(C)(C)C.
What is the InChIKey of 3-(3,4,4-trimethylpenta-1,2-dienyl)oxan-2-one?
The InChIKey is JUJISINGPJYNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(13(2,3)4)7-8-11-6-5-9-15-12(11)14/h8,11H,5-6,9H2,1-4H3.
What are the key properties of 3-(3,4,4-trimethylpenta-1,2-dienyl)oxan-2-one?
3-(3,4,4-trimethylpenta-1,2-dienyl)oxan-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4-trimethylpenta-1,2-dienyl)oxan-2-one is sourced from PubChem (CID 134995276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).