(2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one

C10H16O2 — CID 10931826

IUPAC(2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one
SMILESC=CC[C@@H]1O[C@@H](C(C)C)CC1=O
InChIInChI=1S/C10H16O2/c1-4-5-9-8(11)6-10(12-9)7(2)3/h4,7,9-10H,1,5-6H2,2-3H3/t9-,10+/m0/s1
InChIKeyXCSWOGGVAMICKQ-VHSXEESVSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds3

About (2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one

(2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one (PubChem CID 10931826) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one.

Molecular Properties

Compound Name(2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one
PubChem CID10931826
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one
SMILESC=CC[C@@H]1O[C@@H](C(C)C)CC1=O
InChIInChI=1S/C10H16O2/c1-4-5-9-8(11)6-10(12-9)7(2)3/h4,7,9-10H,1,5-6H2,2-3H3/t9-,10+/m0/s1
InChIKeyXCSWOGGVAMICKQ-VHSXEESVSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
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 (2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one?
The IUPAC name of (2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one (CID 10931826) is (2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one.
What is the SMILES notation for (2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one?
The canonical SMILES for (2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one is C=CC[C@@H]1O[C@@H](C(C)C)CC1=O.
What is the InChIKey of (2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one?
The InChIKey is XCSWOGGVAMICKQ-VHSXEESVSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-5-9-8(11)6-10(12-9)7(2)3/h4,7,9-10H,1,5-6H2,2-3H3/t9-,10+/m0/s1.
What are the key properties of (2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one?
(2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one has a molecular weight of 168.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-propan-2-yl-2-prop-2-enyloxolan-3-one is sourced from PubChem (CID 10931826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).