3,3-dimethyl-5-pent-1-enyloxolan-2-one

C11H18O2 — CID 174587916

IUPAC3,3-dimethyl-5-pent-1-enyloxolan-2-one
SMILESCCCC=CC1CC(C)(C)C(=O)O1
InChIInChI=1S/C11H18O2/c1-4-5-6-7-9-8-11(2,3)10(12)13-9/h6-7,9H,4-5,8H2,1-3H3
InChIKeyQPZMPAFALQVJAB-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds3

About 3,3-dimethyl-5-pent-1-enyloxolan-2-one

3,3-dimethyl-5-pent-1-enyloxolan-2-one (PubChem CID 174587916) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3,3-dimethyl-5-pent-1-enyloxolan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-pent-1-enyloxolan-2-one
PubChem CID174587916
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3,3-dimethyl-5-pent-1-enyloxolan-2-one
SMILESCCCC=CC1CC(C)(C)C(=O)O1
InChIInChI=1S/C11H18O2/c1-4-5-6-7-9-8-11(2,3)10(12)13-9/h6-7,9H,4-5,8H2,1-3H3
InChIKeyQPZMPAFALQVJAB-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
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-dimethyl-5-pent-1-enyloxolan-2-one?
The IUPAC name of 3,3-dimethyl-5-pent-1-enyloxolan-2-one (CID 174587916) is 3,3-dimethyl-5-pent-1-enyloxolan-2-one.
What is the SMILES notation for 3,3-dimethyl-5-pent-1-enyloxolan-2-one?
The canonical SMILES for 3,3-dimethyl-5-pent-1-enyloxolan-2-one is CCCC=CC1CC(C)(C)C(=O)O1.
What is the InChIKey of 3,3-dimethyl-5-pent-1-enyloxolan-2-one?
The InChIKey is QPZMPAFALQVJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-6-7-9-8-11(2,3)10(12)13-9/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 3,3-dimethyl-5-pent-1-enyloxolan-2-one?
3,3-dimethyl-5-pent-1-enyloxolan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-pent-1-enyloxolan-2-one is sourced from PubChem (CID 174587916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).