benzyl 1-formylcyclohexane-1-carboxylate

C15H18O3 — CID 18623884

IUPACbenzyl 1-formylcyclohexane-1-carboxylate
SMILESO=CC1(C(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C15H18O3/c16-12-15(9-5-2-6-10-15)14(17)18-11-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2
InChIKeyACSWCIRLNZJEDY-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.88
Rot. Bonds4

About benzyl 1-formylcyclohexane-1-carboxylate

benzyl 1-formylcyclohexane-1-carboxylate (PubChem CID 18623884) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is benzyl 1-formylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-formylcyclohexane-1-carboxylate
PubChem CID18623884
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namebenzyl 1-formylcyclohexane-1-carboxylate
SMILESO=CC1(C(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C15H18O3/c16-12-15(9-5-2-6-10-15)14(17)18-11-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2
InChIKeyACSWCIRLNZJEDY-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl 1-formylcyclopentane-1-carboxylate
CID 18404452
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate
CID 102602708
benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate
CID 10706467
benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
CID 134848518
benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate
CID 167189234
2-[(1-phenylmethoxycarbonylcyclopentyl)amino]acetic acid
CID 70338287
benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate
CID 146950043
[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate
CID 46574800
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
benzyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2381331
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828

Frequently Asked Questions

What is the IUPAC name of benzyl 1-formylcyclohexane-1-carboxylate?
The IUPAC name of benzyl 1-formylcyclohexane-1-carboxylate (CID 18623884) is benzyl 1-formylcyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 1-formylcyclohexane-1-carboxylate?
The canonical SMILES for benzyl 1-formylcyclohexane-1-carboxylate is O=CC1(C(=O)OCc2ccccc2)CCCCC1.
What is the InChIKey of benzyl 1-formylcyclohexane-1-carboxylate?
The InChIKey is ACSWCIRLNZJEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c16-12-15(9-5-2-6-10-15)14(17)18-11-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2.
What are the key properties of benzyl 1-formylcyclohexane-1-carboxylate?
benzyl 1-formylcyclohexane-1-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-formylcyclohexane-1-carboxylate is sourced from PubChem (CID 18623884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).