5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one

C11H18O2 — CID 135042256

IUPAC5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one
SMILESC=CCC1OC(CC(C)C)CC1=O
InChIInChI=1S/C11H18O2/c1-4-5-11-10(12)7-9(13-11)6-8(2)3/h4,8-9,11H,1,5-7H2,2-3H3
InChIKeyXMDUBFMBAVNUAD-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds4

About 5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one

5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one (PubChem CID 135042256) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one.

Molecular Properties

Compound Name5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one
PubChem CID135042256
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one
SMILESC=CCC1OC(CC(C)C)CC1=O
InChIInChI=1S/C11H18O2/c1-4-5-11-10(12)7-9(13-11)6-8(2)3/h4,8-9,11H,1,5-7H2,2-3H3
InChIKeyXMDUBFMBAVNUAD-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.34
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 5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one?
The IUPAC name of 5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one (CID 135042256) is 5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one.
What is the SMILES notation for 5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one?
The canonical SMILES for 5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one is C=CCC1OC(CC(C)C)CC1=O.
What is the InChIKey of 5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one?
The InChIKey is XMDUBFMBAVNUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-11-10(12)7-9(13-11)6-8(2)3/h4,8-9,11H,1,5-7H2,2-3H3.
What are the key properties of 5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one?
5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one is sourced from PubChem (CID 135042256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).