3-(3-methylbut-3-en-2-yl)oxolan-2-one

C9H14O2 — CID 3024123

IUPAC3-(3-methylbut-3-en-2-yl)oxolan-2-one
SMILESC=C(C)C(C)C1CCOC1=O
InChIInChI=1S/C9H14O2/c1-6(2)7(3)8-4-5-11-9(8)10/h7-8H,1,4-5H2,2-3H3
InChIKeyUKCJHBAJAZQFTL-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.76
Rot. Bonds2

About 3-(3-methylbut-3-en-2-yl)oxolan-2-one

3-(3-methylbut-3-en-2-yl)oxolan-2-one (PubChem CID 3024123) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-(3-methylbut-3-en-2-yl)oxolan-2-one.

Molecular Properties

Compound Name3-(3-methylbut-3-en-2-yl)oxolan-2-one
PubChem CID3024123
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-(3-methylbut-3-en-2-yl)oxolan-2-one
SMILESC=C(C)C(C)C1CCOC1=O
InChIInChI=1S/C9H14O2/c1-6(2)7(3)8-4-5-11-9(8)10/h7-8H,1,4-5H2,2-3H3
InChIKeyUKCJHBAJAZQFTL-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-3-en-2-yl)oxolan-2-one?
The IUPAC name of 3-(3-methylbut-3-en-2-yl)oxolan-2-one (CID 3024123) is 3-(3-methylbut-3-en-2-yl)oxolan-2-one.
What is the SMILES notation for 3-(3-methylbut-3-en-2-yl)oxolan-2-one?
The canonical SMILES for 3-(3-methylbut-3-en-2-yl)oxolan-2-one is C=C(C)C(C)C1CCOC1=O.
What is the InChIKey of 3-(3-methylbut-3-en-2-yl)oxolan-2-one?
The InChIKey is UKCJHBAJAZQFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6(2)7(3)8-4-5-11-9(8)10/h7-8H,1,4-5H2,2-3H3.
What are the key properties of 3-(3-methylbut-3-en-2-yl)oxolan-2-one?
3-(3-methylbut-3-en-2-yl)oxolan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-3-en-2-yl)oxolan-2-one is sourced from PubChem (CID 3024123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).