1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one

C12H20O2 — CID 59267155

IUPAC1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one
SMILESC/C=C/[C@H]1O[C@H](C)[C@H](C)[C@@H]1CC(C)=O
InChIInChI=1S/C12H20O2/c1-5-6-12-11(7-8(2)13)9(3)10(4)14-12/h5-6,9-12H,7H2,1-4H3/b6-5+/t9-,10+,11-,12+/m0/s1
InChIKeyKHXQJYVJWGTLKV-VPILDXLHSA-N
MW196.29 g/mol
LogP2.58
Rot. Bonds3

About 1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one

1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one (PubChem CID 59267155) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one
PubChem CID59267155
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one
SMILESC/C=C/[C@H]1O[C@H](C)[C@H](C)[C@@H]1CC(C)=O
InChIInChI=1S/C12H20O2/c1-5-6-12-11(7-8(2)13)9(3)10(4)14-12/h5-6,9-12H,7H2,1-4H3/b6-5+/t9-,10+,11-,12+/m0/s1
InChIKeyKHXQJYVJWGTLKV-VPILDXLHSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.58
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 1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one?
The IUPAC name of 1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one (CID 59267155) is 1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one?
The canonical SMILES for 1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one is C/C=C/[C@H]1O[C@H](C)[C@H](C)[C@@H]1CC(C)=O.
What is the InChIKey of 1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one?
The InChIKey is KHXQJYVJWGTLKV-VPILDXLHSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-6-12-11(7-8(2)13)9(3)10(4)14-12/h5-6,9-12H,7H2,1-4H3/b6-5+/t9-,10+,11-,12+/m0/s1.
What are the key properties of 1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one?
1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R)-4,5-dimethyl-2-[(E)-prop-1-enyl]oxolan-3-yl]propan-2-one is sourced from PubChem (CID 59267155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).