1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid

C16H18O3 — CID 103574875

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CC2Cc3ccccc32)CCCCC1=O
InChIInChI=1S/C16H18O3/c17-14-7-3-4-8-16(14,15(18)19)10-12-9-11-5-1-2-6-13(11)12/h1-2,5-6,12H,3-4,7-10H2,(H,18,19)
InChIKeyOIMJCUYQOJFKBQ-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.93
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid (PubChem CID 103574875) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid
PubChem CID103574875
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CC2Cc3ccccc32)CCCCC1=O
InChIInChI=1S/C16H18O3/c17-14-7-3-4-8-16(14,15(18)19)10-12-9-11-5-1-2-6-13(11)12/h1-2,5-6,12H,3-4,7-10H2,(H,18,19)
InChIKeyOIMJCUYQOJFKBQ-UHFFFAOYSA-N
XLogP2.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid
CID 79429413
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid
CID 103574935
2-benzoyl-2-prop-2-enylcyclohexan-1-one
CID 11736648
1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 97108739
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 79429686
1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574833
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile
CID 114277419
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane
CID 79118343
1-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cyclobutane-1-carboxamide
CID 81179569
1-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446922
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66419546
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)cyclopentyl]methanol
CID 66418515

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid (CID 103574875) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid is O=C(O)C1(CC2Cc3ccccc32)CCCCC1=O.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is OIMJCUYQOJFKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c17-14-7-3-4-8-16(14,15(18)19)10-12-9-11-5-1-2-6-13(11)12/h1-2,5-6,12H,3-4,7-10H2,(H,18,19).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 103574875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).