6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one

C11H16O2 — CID 164910073

IUPAC6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one
SMILESC=C(C)C1CCC2(C)OC(=O)C2C1
InChIInChI=1S/C11H16O2/c1-7(2)8-4-5-11(3)9(6-8)10(12)13-11/h8-9H,1,4-6H2,2-3H3
InChIKeyWHGMQPGWFVOPQS-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.29
Rot. Bonds1

About 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one

6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one (PubChem CID 164910073) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one
PubChem CID164910073
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one
SMILESC=C(C)C1CCC2(C)OC(=O)C2C1
InChIInChI=1S/C11H16O2/c1-7(2)8-4-5-11(3)9(6-8)10(12)13-11/h8-9H,1,4-6H2,2-3H3
InChIKeyWHGMQPGWFVOPQS-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
(4aR,6S,8aR)-8a-methyl-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-benzo[b][1,4]oxathiine
CID 101418903
1-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 162855920
(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 10944021
(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
CID 86310295
8-bromo-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 163114558
7a-methyl-5-prop-1-en-2-yl-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyran-2-one
CID 135043182
(1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 130765296
(1S,3aS,4R,7S,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 71719409
(3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 57409769
(1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one
CID 11011928
(1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide
CID 71520154

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one?
The IUPAC name of 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one (CID 164910073) is 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one?
The canonical SMILES for 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one is C=C(C)C1CCC2(C)OC(=O)C2C1.
What is the InChIKey of 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one?
The InChIKey is WHGMQPGWFVOPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7(2)8-4-5-11(3)9(6-8)10(12)13-11/h8-9H,1,4-6H2,2-3H3.
What are the key properties of 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one?
6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one has a molecular weight of 180.25 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 164910073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).