3-methyl-5-(3-methylbuta-1,3-dienyl)oxolan-2-one

C10H14O2 — CID 54402421

IUPAC3-methyl-5-(3-methylbuta-1,3-dienyl)oxolan-2-one
SMILESC=C(C)C=CC1CC(C)C(=O)O1
InChIInChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3
InChIKeyVOJBXZDIFIJUKD-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.07
Rot. Bonds2

About 3-methyl-5-(3-methylbuta-1,3-dienyl)oxolan-2-one

3-methyl-5-(3-methylbuta-1,3-dienyl)oxolan-2-one (PubChem CID 54402421) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-methyl-5-(3-methylbuta-1,3-dienyl)oxolan-2-one.

Molecular Properties

Compound Name3-methyl-5-(3-methylbuta-1,3-dienyl)oxolan-2-one
PubChem CID54402421
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-methyl-5-(3-methylbuta-1,3-dienyl)oxolan-2-one
SMILESC=C(C)C=CC1CC(C)C(=O)O1
InChIInChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3
InChIKeyVOJBXZDIFIJUKD-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-methylbuta-1,3-dienyl)oxolan-2-one?
The IUPAC name of 3-methyl-5-(3-methylbuta-1,3-dienyl)oxolan-2-one (CID 54402421) is 3-methyl-5-(3-methylbuta-1,3-dienyl)oxolan-2-one.
What is the SMILES notation for 3-methyl-5-(3-methylbuta-1,3-dienyl)oxolan-2-one?
The canonical SMILES for 3-methyl-5-(3-methylbuta-1,3-dienyl)oxolan-2-one is C=C(C)C=CC1CC(C)C(=O)O1.
What is the InChIKey of 3-methyl-5-(3-methylbuta-1,3-dienyl)oxolan-2-one?
The InChIKey is VOJBXZDIFIJUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3.
What are the key properties of 3-methyl-5-(3-methylbuta-1,3-dienyl)oxolan-2-one?
3-methyl-5-(3-methylbuta-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 3-methyl-5-(3-methylbuta-1,3-dienyl)oxolan-2-one is sourced from PubChem (CID 54402421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).