3,3-dimethyl-5-[(E)-prop-1-enyl]oxolan-2-one

C9H14O2 — CID 142514579

IUPAC3,3-dimethyl-5-[(E)-prop-1-enyl]oxolan-2-one
SMILESC/C=C/C1CC(C)(C)C(=O)O1
InChIInChI=1S/C9H14O2/c1-4-5-7-6-9(2,3)8(10)11-7/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyWYFWZJDWFIAEOY-SNAWJCMRSA-N
MW154.21 g/mol
LogP1.90
Rot. Bonds1

About 3,3-dimethyl-5-[(E)-prop-1-enyl]oxolan-2-one

3,3-dimethyl-5-[(E)-prop-1-enyl]oxolan-2-one (PubChem CID 142514579) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3,3-dimethyl-5-[(E)-prop-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[(E)-prop-1-enyl]oxolan-2-one
PubChem CID142514579
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3,3-dimethyl-5-[(E)-prop-1-enyl]oxolan-2-one
SMILESC/C=C/C1CC(C)(C)C(=O)O1
InChIInChI=1S/C9H14O2/c1-4-5-7-6-9(2,3)8(10)11-7/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyWYFWZJDWFIAEOY-SNAWJCMRSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Marmelolactone A
CID 101282726
Marmelolactone B
CID 101282733
6-Oxabicyclo[3.2.1]oct-3-en-7-one
CID 376759
(5S)-5-[(1E,3E,5E,7E)-deca-1,3,5,7-tetraenyl]oxolan-2-one
CID 162655447
(e)-Dodec-5-en-4-olide
CID 18466382
Buibuilactone
CID 56936043
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
(r,e)-Dodec-5-en-4-olide
CID 87786981
(Z)-Dodec-5-en-4-olide
CID 67469926
5-[(1E,4Z,7Z,10Z,13Z,16Z)-nonadeca-1,4,7,10,13,16-hexaenyl]oxolan-2-one
CID 44390810

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[(E)-prop-1-enyl]oxolan-2-one?
The IUPAC name of 3,3-dimethyl-5-[(E)-prop-1-enyl]oxolan-2-one (CID 142514579) is 3,3-dimethyl-5-[(E)-prop-1-enyl]oxolan-2-one.
What is the SMILES notation for 3,3-dimethyl-5-[(E)-prop-1-enyl]oxolan-2-one?
The canonical SMILES for 3,3-dimethyl-5-[(E)-prop-1-enyl]oxolan-2-one is C/C=C/C1CC(C)(C)C(=O)O1.
What is the InChIKey of 3,3-dimethyl-5-[(E)-prop-1-enyl]oxolan-2-one?
The InChIKey is WYFWZJDWFIAEOY-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-5-7-6-9(2,3)8(10)11-7/h4-5,7H,6H2,1-3H3/b5-4+.
What are the key properties of 3,3-dimethyl-5-[(E)-prop-1-enyl]oxolan-2-one?
3,3-dimethyl-5-[(E)-prop-1-enyl]oxolan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[(E)-prop-1-enyl]oxolan-2-one is sourced from PubChem (CID 142514579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).