(3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one

C9H13ClO2 — CID 134855704

IUPAC(3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one
SMILESC=C1C(CC(C)C)OC(=O)[C@H]1Cl
InChIInChI=1S/C9H13ClO2/c1-5(2)4-7-6(3)8(10)9(11)12-7/h5,7-8H,3-4H2,1-2H3/t7?,8-/m0/s1
InChIKeyPMASORSJXJDMQI-MQWKRIRWSA-N
MW188.65 g/mol
LogP2.12
Rot. Bonds2

About (3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one

(3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one (PubChem CID 134855704) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is (3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one
PubChem CID134855704
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name(3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one
SMILESC=C1C(CC(C)C)OC(=O)[C@H]1Cl
InChIInChI=1S/C9H13ClO2/c1-5(2)4-7-6(3)8(10)9(11)12-7/h5,7-8H,3-4H2,1-2H3/t7?,8-/m0/s1
InChIKeyPMASORSJXJDMQI-MQWKRIRWSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one
CID 134954465
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one
CID 10376285

Frequently Asked Questions

What is the IUPAC name of (3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one?
The IUPAC name of (3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one (CID 134855704) is (3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one.
What is the SMILES notation for (3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one?
The canonical SMILES for (3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one is C=C1C(CC(C)C)OC(=O)[C@H]1Cl.
What is the InChIKey of (3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one?
The InChIKey is PMASORSJXJDMQI-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-5(2)4-7-6(3)8(10)9(11)12-7/h5,7-8H,3-4H2,1-2H3/t7?,8-/m0/s1.
What are the key properties of (3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one?
(3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one has a molecular weight of 188.65 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one is sourced from PubChem (CID 134855704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).