1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one

C22H36O2 — CID 163360932

IUPAC1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)C12C=CC=CC1O2
InChIInChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-19-16-15-18-21(22)24-22/h15-16,18-19,21H,2-14,17H2,1H3
InChIKeyVJCYGUVURRDVMA-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.30
Rot. Bonds15

About 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one

1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one (PubChem CID 163360932) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one.

Molecular Properties

Compound Name1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one
PubChem CID163360932
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)C12C=CC=CC1O2
InChIInChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-19-16-15-18-21(22)24-22/h15-16,18-19,21H,2-14,17H2,1H3
InChIKeyVJCYGUVURRDVMA-UHFFFAOYSA-N
XLogP6.30
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Decan-4-yloxycyclohexa-2,4-dien-1-yl)pentan-1-one
CID 70585485
1-(1-Decan-4-yloxycyclohexa-2,4-dien-1-yl)propan-1-one
CID 70586324
1-(1-Decan-4-yloxycyclohexa-2,4-dien-1-yl)-2-methylpropan-1-one
CID 70588012
(1-methoxycyclohexa-2,4-dien-1-yl)-[(2S,3R)-3-propan-2-yloxiran-2-yl]methanone
CID 87795115
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)undecan-1-one
CID 88164329
3-Butyl-2-hydroxy-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)decan-1-one
CID 88368909
3-Butyl-6-hydroxy-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)heptan-1-one
CID 88632676
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)nonan-1-one
CID 140976032
6-Pentyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione
CID 141040292
6-Ethyl-15-oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione
CID 141301065
4-Pentadecyl-1-oxaspiro[2.5]octa-4,6-dien-8-one
CID 148241057
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)octadecan-1-one
CID 163360933

Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one?
The IUPAC name of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one (CID 163360932) is 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one.
What is the SMILES notation for 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one?
The canonical SMILES for 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)C12C=CC=CC1O2.
What is the InChIKey of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one?
The InChIKey is VJCYGUVURRDVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-19-16-15-18-21(22)24-22/h15-16,18-19,21H,2-14,17H2,1H3.
What are the key properties of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one?
1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one has a molecular weight of 332.53 g/mol, XLogP of 6.30, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)hexadecan-1-one is sourced from PubChem (CID 163360932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).