4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one

C10H14O2 — CID 5374054

IUPAC4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one
SMILESC/C=C/C=C/C1OC(=O)CC1C
InChIInChI=1S/C10H14O2/c1-3-4-5-6-9-8(2)7-10(11)12-9/h3-6,8-9H,7H2,1-2H3/b4-3+,6-5+
InChIKeyUILOTAMXXHSBOK-VNKDHWASSA-N
MW166.22 g/mol
LogP2.07
Rot. Bonds2

About 4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one

4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one (PubChem CID 5374054) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one.

Molecular Properties

Compound Name4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one
PubChem CID5374054
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one
SMILESC/C=C/C=C/C1OC(=O)CC1C
InChIInChI=1S/C10H14O2/c1-3-4-5-6-9-8(2)7-10(11)12-9/h3-6,8-9H,7H2,1-2H3/b4-3+,6-5+
InChIKeyUILOTAMXXHSBOK-VNKDHWASSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.07
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

Marmelolactone A
CID 101282726
Marmelolactone B
CID 101282733
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CID 376759
(5S)-5-[(1E,3E,5E,7E)-deca-1,3,5,7-tetraenyl]oxolan-2-one
CID 162655447
Berkedienolactone
CID 57379199
Ctk1B5122
CID 11126247
3-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]oxolan-2-one
CID 131751904
(3S,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one
CID 162990243
3-Methyl-5-(3-methylbuta-1,3-dienyl)oxolan-2-one
CID 54402421
(5S)-5-[(Z)-but-1-enyl]oxolan-2-one
CID 163092536
3,3a,4,6a-Tetrahydro-2H-cyclopenta[b]furan-2-one
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CID 12368300

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one?
The IUPAC name of 4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one (CID 5374054) is 4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one.
What is the SMILES notation for 4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one?
The canonical SMILES for 4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one is C/C=C/C=C/C1OC(=O)CC1C.
What is the InChIKey of 4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one?
The InChIKey is UILOTAMXXHSBOK-VNKDHWASSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-4-5-6-9-8(2)7-10(11)12-9/h3-6,8-9H,7H2,1-2H3/b4-3+,6-5+.
What are the key properties of 4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one?
4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one is sourced from PubChem (CID 5374054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).