butyl 1-benzylcyclohex-3-ene-1-carboxylate

C18H24O2 — CID 67113282

IUPACbutyl 1-benzylcyclohex-3-ene-1-carboxylate
SMILESCCCCOC(=O)C1(Cc2ccccc2)CC=CCC1
InChIInChI=1S/C18H24O2/c1-2-3-14-20-17(19)18(12-8-5-9-13-18)15-16-10-6-4-7-11-16/h4-8,10-11H,2-3,9,12-15H2,1H3
InChIKeyVEGFWYRFYJLBGW-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.30
Rot. Bonds6

About butyl 1-benzylcyclohex-3-ene-1-carboxylate

butyl 1-benzylcyclohex-3-ene-1-carboxylate (PubChem CID 67113282) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is butyl 1-benzylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-benzylcyclohex-3-ene-1-carboxylate
PubChem CID67113282
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Namebutyl 1-benzylcyclohex-3-ene-1-carboxylate
SMILESCCCCOC(=O)C1(Cc2ccccc2)CC=CCC1
InChIInChI=1S/C18H24O2/c1-2-3-14-20-17(19)18(12-8-5-9-13-18)15-16-10-6-4-7-11-16/h4-8,10-11H,2-3,9,12-15H2,1H3
InChIKeyVEGFWYRFYJLBGW-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-butylcyclohex-3-ene-1-carboxylate
CID 67113420
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
dinonyl cyclohex-3-ene-1,1-dicarboxylate
CID 141184940
ethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate
CID 171504806
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
ethyl 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761
3-phenylpropyl 3-propylpyrrolidine-3-carboxylate
CID 63145986
heptyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044646
butyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate
CID 123302400
butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 176639183
benzyl propanoate;butyl propanoate
CID 19966788
butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate
CID 86677371

Frequently Asked Questions

What is the IUPAC name of butyl 1-benzylcyclohex-3-ene-1-carboxylate?
The IUPAC name of butyl 1-benzylcyclohex-3-ene-1-carboxylate (CID 67113282) is butyl 1-benzylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for butyl 1-benzylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for butyl 1-benzylcyclohex-3-ene-1-carboxylate is CCCCOC(=O)C1(Cc2ccccc2)CC=CCC1.
What is the InChIKey of butyl 1-benzylcyclohex-3-ene-1-carboxylate?
The InChIKey is VEGFWYRFYJLBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-2-3-14-20-17(19)18(12-8-5-9-13-18)15-16-10-6-4-7-11-16/h4-8,10-11H,2-3,9,12-15H2,1H3.
What are the key properties of butyl 1-benzylcyclohex-3-ene-1-carboxylate?
butyl 1-benzylcyclohex-3-ene-1-carboxylate has a molecular weight of 272.39 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-benzylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 67113282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).