benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate

C17H22O3 — CID 90353865

IUPACbenzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(OCC)(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H22O3/c1-3-20-17(11-9-14(2)10-12-17)16(18)19-13-15-7-5-4-6-8-15/h4-8H,2-3,9-13H2,1H3
InChIKeyUQLDMSDIKAVXDM-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.64
Rot. Bonds5

About benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate

benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate (PubChem CID 90353865) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate
PubChem CID90353865
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Namebenzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(OCC)(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H22O3/c1-3-20-17(11-9-14(2)10-12-17)16(18)19-13-15-7-5-4-6-8-15/h4-8H,2-3,9-13H2,1H3
InChIKeyUQLDMSDIKAVXDM-UHFFFAOYSA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate
CID 144689271
benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
CID 134848518
benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate
CID 796965
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate
CID 146647630
benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate
CID 139435565
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
benzyl 3-ethoxy-3-methylazetidine-1-carboxylate
CID 130804628
benzyl 3-methylidenecyclobutane-1-carboxylate;ethane
CID 142367650
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate
CID 169265710

Frequently Asked Questions

What is the IUPAC name of benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate (CID 90353865) is benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate is C=C1CCC(OCC)(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is UQLDMSDIKAVXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-20-17(11-9-14(2)10-12-17)16(18)19-13-15-7-5-4-6-8-15/h4-8H,2-3,9-13H2,1H3.
What are the key properties of benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate?
benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 90353865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).