(3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one

C9H12O2 — CID 135022640

IUPAC(3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one
SMILESC=CC[C@]1(C)C=C(C)OC1=O
InChIInChI=1S/C9H12O2/c1-4-5-9(3)6-7(2)11-8(9)10/h4,6H,1,5H2,2-3H3/t9-/m1/s1
InChIKeyJOTSUPRLGWQPPQ-SECBINFHSA-N
MW152.19 g/mol
LogP2.03
Rot. Bonds2

About (3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one

(3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one (PubChem CID 135022640) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one.

Molecular Properties

Compound Name(3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one
PubChem CID135022640
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one
SMILESC=CC[C@]1(C)C=C(C)OC1=O
InChIInChI=1S/C9H12O2/c1-4-5-9(3)6-7(2)11-8(9)10/h4,6H,1,5H2,2-3H3/t9-/m1/s1
InChIKeyJOTSUPRLGWQPPQ-SECBINFHSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.03
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 (3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one?
The IUPAC name of (3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one (CID 135022640) is (3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one.
What is the SMILES notation for (3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one?
The canonical SMILES for (3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one is C=CC[C@]1(C)C=C(C)OC1=O.
What is the InChIKey of (3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one?
The InChIKey is JOTSUPRLGWQPPQ-SECBINFHSA-N. The full InChI is InChI=1S/C9H12O2/c1-4-5-9(3)6-7(2)11-8(9)10/h4,6H,1,5H2,2-3H3/t9-/m1/s1.
What are the key properties of (3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one?
(3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one has a molecular weight of 152.19 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5-dimethyl-3-prop-2-enylfuran-2-one is sourced from PubChem (CID 135022640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).