(3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one

C10H14O3 — CID 59088446

IUPAC(3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC/C(CO)=C1/CCC2(C)OC2C1=O
InChIInChI=1S/C10H14O3/c1-6(5-11)7-3-4-10(2)9(13-10)8(7)12/h9,11H,3-5H2,1-2H3/b7-6+
InChIKeyMIIBMJDJDIUWSF-VOTSOKGWSA-N
MW182.22 g/mol
LogP0.82
Rot. Bonds1

About (3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one

(3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 59088446) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID59088446
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC/C(CO)=C1/CCC2(C)OC2C1=O
InChIInChI=1S/C10H14O3/c1-6(5-11)7-3-4-10(2)9(13-10)8(7)12/h9,11H,3-5H2,1-2H3/b7-6+
InChIKeyMIIBMJDJDIUWSF-VOTSOKGWSA-N
XLogP0.82
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-Oxabicyclo4.1.0heptan-2-one, 6-methyl-3-(1-methylethylidene)-
CID 61942
Rotundifolone
CID 442497
(1S)-6-methyl-3-(propan-2-ylidene)-7-oxabicyclo[4.1.0]heptan-2-one
CID 13424081
(3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one
CID 23272814
(1R,6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 124301340
(3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 59088437
3-(1-Methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 72512816
(6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 118701394
(1S,6R)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 124301338
(1R,6R)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 124301339

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 59088446) is (3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one is C/C(CO)=C1/CCC2(C)OC2C1=O.
What is the InChIKey of (3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is MIIBMJDJDIUWSF-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H14O3/c1-6(5-11)7-3-4-10(2)9(13-10)8(7)12/h9,11H,3-5H2,1-2H3/b7-6+.
What are the key properties of (3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
(3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 182.22 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 59088446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).