benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate

C18H22O3 — CID 134848518

IUPACbenzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
SMILESC=C1CCCCC[C@@]1(C(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H22O3/c1-14-9-5-4-8-12-18(14,15(2)19)17(20)21-13-16-10-6-3-7-11-16/h3,6-7,10-11H,1,4-5,8-9,12-13H2,2H3/t18-/m1/s1
InChIKeySFWSMHSMDKEBLM-GOSISDBHSA-N
MW286.37 g/mol
LogP3.83
Rot. Bonds4

About benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate

benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate (PubChem CID 134848518) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
PubChem CID134848518
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namebenzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
SMILESC=C1CCCCC[C@@]1(C(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H22O3/c1-14-9-5-4-8-12-18(14,15(2)19)17(20)21-13-16-10-6-3-7-11-16/h3,6-7,10-11H,1,4-5,8-9,12-13H2,2H3/t18-/m1/s1
InChIKeySFWSMHSMDKEBLM-GOSISDBHSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate
CID 139435565
benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate
CID 90353865
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate
CID 139435567
benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate
CID 146950043
benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate
CID 167189234
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate
CID 10706467
benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate
CID 174994677
[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate
CID 46574800

Frequently Asked Questions

What is the IUPAC name of benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate?
The IUPAC name of benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate (CID 134848518) is benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate.
What is the SMILES notation for benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate?
The canonical SMILES for benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate is C=C1CCCCC[C@@]1(C(C)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate?
The InChIKey is SFWSMHSMDKEBLM-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22O3/c1-14-9-5-4-8-12-18(14,15(2)19)17(20)21-13-16-10-6-3-7-11-16/h3,6-7,10-11H,1,4-5,8-9,12-13H2,2H3/t18-/m1/s1.
What are the key properties of benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate?
benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate is sourced from PubChem (CID 134848518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).