3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one

C12H16O3 — CID 25263057

IUPAC3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
SMILESCC(C)=CCC12C=C(CO)CC1OC2=O
InChIInChI=1S/C12H16O3/c1-8(2)3-4-12-6-9(7-13)5-10(12)15-11(12)14/h3,6,10,13H,4-5,7H2,1-2H3
InChIKeyUGNVBODTSYDQPO-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.58
Rot. Bonds3

About 3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one

3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 25263057) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
PubChem CID25263057
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
SMILESCC(C)=CCC12C=C(CO)CC1OC2=O
InChIInChI=1S/C12H16O3/c1-8(2)3-4-12-6-9(7-13)5-10(12)15-11(12)14/h3,6,10,13H,4-5,7H2,1-2H3
InChIKeyUGNVBODTSYDQPO-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of 3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one (CID 25263057) is 3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for 3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for 3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one is CC(C)=CCC12C=C(CO)CC1OC2=O.
What is the InChIKey of 3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is UGNVBODTSYDQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(2)3-4-12-6-9(7-13)5-10(12)15-11(12)14/h3,6,10,13H,4-5,7H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one?
3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 208.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 25263057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).