3-heptyl-3-hydroxy-7-oxabicyclo[4.1.0]hepta-1(6),4-dien-2-one

C13H18O3 — CID 141328854

IUPAC3-heptyl-3-hydroxy-7-oxabicyclo[4.1.0]hepta-1(6),4-dien-2-one
SMILESCCCCCCCC1(O)C=CC2=C(O2)C1=O
InChIInChI=1S/C13H18O3/c1-2-3-4-5-6-8-13(15)9-7-10-11(16-10)12(13)14/h7,9,15H,2-6,8H2,1H3
InChIKeyIPAPGLMPRXCLLW-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.46
Rot. Bonds6

About 3-heptyl-3-hydroxy-7-oxabicyclo[4.1.0]hepta-1(6),4-dien-2-one

3-heptyl-3-hydroxy-7-oxabicyclo[4.1.0]hepta-1(6),4-dien-2-one (PubChem CID 141328854) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-heptyl-3-hydroxy-7-oxabicyclo[4.1.0]hepta-1(6),4-dien-2-one.

Molecular Properties

Compound Name3-heptyl-3-hydroxy-7-oxabicyclo[4.1.0]hepta-1(6),4-dien-2-one
PubChem CID141328854
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-heptyl-3-hydroxy-7-oxabicyclo[4.1.0]hepta-1(6),4-dien-2-one
SMILESCCCCCCCC1(O)C=CC2=C(O2)C1=O
InChIInChI=1S/C13H18O3/c1-2-3-4-5-6-8-13(15)9-7-10-11(16-10)12(13)14/h7,9,15H,2-6,8H2,1H3
InChIKeyIPAPGLMPRXCLLW-UHFFFAOYSA-N
XLogP2.46
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-2-methyl-1-oxaspiro[5.6]dodec-3-en-5-one
CID 135075806
6-Heptyl-6-hydroxycyclohexa-2,4-dien-1-one
CID 141165954
6-Hydroxy-6-nonylcyclohexa-2,4-dien-1-one
CID 162691813

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-3-hydroxy-7-oxabicyclo[4.1.0]hepta-1(6),4-dien-2-one?
The IUPAC name of 3-heptyl-3-hydroxy-7-oxabicyclo[4.1.0]hepta-1(6),4-dien-2-one (CID 141328854) is 3-heptyl-3-hydroxy-7-oxabicyclo[4.1.0]hepta-1(6),4-dien-2-one.
What is the SMILES notation for 3-heptyl-3-hydroxy-7-oxabicyclo[4.1.0]hepta-1(6),4-dien-2-one?
The canonical SMILES for 3-heptyl-3-hydroxy-7-oxabicyclo[4.1.0]hepta-1(6),4-dien-2-one is CCCCCCCC1(O)C=CC2=C(O2)C1=O.
What is the InChIKey of 3-heptyl-3-hydroxy-7-oxabicyclo[4.1.0]hepta-1(6),4-dien-2-one?
The InChIKey is IPAPGLMPRXCLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-3-4-5-6-8-13(15)9-7-10-11(16-10)12(13)14/h7,9,15H,2-6,8H2,1H3.
What are the key properties of 3-heptyl-3-hydroxy-7-oxabicyclo[4.1.0]hepta-1(6),4-dien-2-one?
3-heptyl-3-hydroxy-7-oxabicyclo[4.1.0]hepta-1(6),4-dien-2-one has a molecular weight of 222.28 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-3-hydroxy-7-oxabicyclo[4.1.0]hepta-1(6),4-dien-2-one is sourced from PubChem (CID 141328854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).