(4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one

C12H18O2 — CID 131873050

IUPAC(4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one
SMILESCCC/C=C/C=C/[C@H]1CC(=O)O[C@H]1C
InChIInChI=1S/C12H18O2/c1-3-4-5-6-7-8-11-9-12(13)14-10(11)2/h5-8,10-11H,3-4,9H2,1-2H3/b6-5+,8-7+/t10-,11-/m0/s1
InChIKeyQTFNPOAGAOVICL-LDQMQQEESA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds4

About (4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one

(4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one (PubChem CID 131873050) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one
PubChem CID131873050
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one
SMILESCCC/C=C/C=C/[C@H]1CC(=O)O[C@H]1C
InChIInChI=1S/C12H18O2/c1-3-4-5-6-7-8-11-9-12(13)14-10(11)2/h5-8,10-11H,3-4,9H2,1-2H3/b6-5+,8-7+/t10-,11-/m0/s1
InChIKeyQTFNPOAGAOVICL-LDQMQQEESA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one
CID 131873049
4-methyl-5-pent-1-enyloxolan-2-one
CID 151605681
3-octa-2,4-dienyloxolane-2,5-dione
CID 153403981
(2S)-2-[10-[(1S,2S)-2-methylcyclopropyl]deca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 162888365
4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one
CID 139877750
3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one
CID 162814302
2-[(1E,3E)-hepta-1,3-dienyl]-1,3-dioxane
CID 87965048
CID 58400380
CID 58400380
(1R,2R,3S,5S)-5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 51693043
4-non-3-enyloxetan-2-one
CID 78148877
2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 88917974
2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one
CID 10470104

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one?
The IUPAC name of (4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one (CID 131873050) is (4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one.
What is the SMILES notation for (4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one?
The canonical SMILES for (4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one is CCC/C=C/C=C/[C@H]1CC(=O)O[C@H]1C.
What is the InChIKey of (4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one?
The InChIKey is QTFNPOAGAOVICL-LDQMQQEESA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-5-6-7-8-11-9-12(13)14-10(11)2/h5-8,10-11H,3-4,9H2,1-2H3/b6-5+,8-7+/t10-,11-/m0/s1.
What are the key properties of (4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one?
(4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one is sourced from PubChem (CID 131873050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).