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

C17H26O3 — CID 88632676

IUPAC3-butyl-6-hydroxy-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)heptan-1-one
SMILESCCCCC(CCC(C)O)CC(=O)C12C=CC=CC1O2
InChIInChI=1S/C17H26O3/c1-3-4-7-14(10-9-13(2)18)12-15(19)17-11-6-5-8-16(17)20-17/h5-6,8,11,13-14,16,18H,3-4,7,9-10,12H2,1-2H3
InChIKeyJLDCOQNRGKRTIM-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.18
Rot. Bonds9

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

3-butyl-6-hydroxy-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)heptan-1-one (PubChem CID 88632676) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-butyl-6-hydroxy-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)heptan-1-one.

Molecular Properties

Compound Name3-butyl-6-hydroxy-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)heptan-1-one
PubChem CID88632676
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-butyl-6-hydroxy-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)heptan-1-one
SMILESCCCCC(CCC(C)O)CC(=O)C12C=CC=CC1O2
InChIInChI=1S/C17H26O3/c1-3-4-7-14(10-9-13(2)18)12-15(19)17-11-6-5-8-16(17)20-17/h5-6,8,11,13-14,16,18H,3-4,7,9-10,12H2,1-2H3
InChIKeyJLDCOQNRGKRTIM-UHFFFAOYSA-N
XLogP3.18
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-hydroxy-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)heptan-1-one?
The IUPAC name of 3-butyl-6-hydroxy-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)heptan-1-one (CID 88632676) is 3-butyl-6-hydroxy-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)heptan-1-one.
What is the SMILES notation for 3-butyl-6-hydroxy-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)heptan-1-one?
The canonical SMILES for 3-butyl-6-hydroxy-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)heptan-1-one is CCCCC(CCC(C)O)CC(=O)C12C=CC=CC1O2.
What is the InChIKey of 3-butyl-6-hydroxy-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)heptan-1-one?
The InChIKey is JLDCOQNRGKRTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-4-7-14(10-9-13(2)18)12-15(19)17-11-6-5-8-16(17)20-17/h5-6,8,11,13-14,16,18H,3-4,7,9-10,12H2,1-2H3.
What are the key properties of 3-butyl-6-hydroxy-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)heptan-1-one?
3-butyl-6-hydroxy-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)heptan-1-one has a molecular weight of 278.39 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-hydroxy-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)heptan-1-one is sourced from PubChem (CID 88632676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).