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

C15H22O2 — CID 140976032

IUPAC1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)nonan-1-one
SMILESCCCCCCCCC(=O)C12C=CC=CC1O2
InChIInChI=1S/C15H22O2/c1-2-3-4-5-6-7-10-13(16)15-12-9-8-11-14(15)17-15/h8-9,11-12,14H,2-7,10H2,1H3
InChIKeyWRCHLWOABWUQAZ-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.57
Rot. Bonds8

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

1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)nonan-1-one (PubChem CID 140976032) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)nonan-1-one.

Molecular Properties

Compound Name1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)nonan-1-one
PubChem CID140976032
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)nonan-1-one
SMILESCCCCCCCCC(=O)C12C=CC=CC1O2
InChIInChI=1S/C15H22O2/c1-2-3-4-5-6-7-10-13(16)15-12-9-8-11-14(15)17-15/h8-9,11-12,14H,2-7,10H2,1H3
InChIKeyWRCHLWOABWUQAZ-UHFFFAOYSA-N
XLogP3.57
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.57
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-[3-(2,6,6-Trimethylcyclohexen-1-yl)oxiran-2-yl]ethanone
CID 14355048
1a,2,3,4-Tetrahydronaphtho[1,8a-b]oxiren-8-one
CID 60116994
1-(1-Decan-4-yloxycyclohexa-2,4-dien-1-yl)pentan-1-one
CID 70585485
(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)propan-1-one
CID 140997049
1-Prop-1-enyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 141003684
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
15-Oxatetracyclo[8.5.0.01,14.03,8]pentadeca-3(8),10,12-triene-2,9-dione
CID 141437524

Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)nonan-1-one?
The IUPAC name of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)nonan-1-one (CID 140976032) is 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)nonan-1-one.
What is the SMILES notation for 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)nonan-1-one?
The canonical SMILES for 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)nonan-1-one is CCCCCCCCC(=O)C12C=CC=CC1O2.
What is the InChIKey of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)nonan-1-one?
The InChIKey is WRCHLWOABWUQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-2-3-4-5-6-7-10-13(16)15-12-9-8-11-14(15)17-15/h8-9,11-12,14H,2-7,10H2,1H3.
What are the key properties of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)nonan-1-one?
1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)nonan-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.57, 8 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)nonan-1-one is sourced from PubChem (CID 140976032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).