benzyl 1-butylcyclohex-3-ene-1-carboxylate

C18H24O2 — CID 67113420

IUPACbenzyl 1-butylcyclohex-3-ene-1-carboxylate
SMILESCCCCC1(C(=O)OCc2ccccc2)CC=CCC1
InChIInChI=1S/C18H24O2/c1-2-3-12-18(13-8-5-9-14-18)17(19)20-15-16-10-6-4-7-11-16/h4-8,10-11H,2-3,9,12-15H2,1H3
InChIKeyBOVGITHHJKUOJC-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.65
Rot. Bonds6

About benzyl 1-butylcyclohex-3-ene-1-carboxylate

benzyl 1-butylcyclohex-3-ene-1-carboxylate (PubChem CID 67113420) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is benzyl 1-butylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-butylcyclohex-3-ene-1-carboxylate
PubChem CID67113420
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Namebenzyl 1-butylcyclohex-3-ene-1-carboxylate
SMILESCCCCC1(C(=O)OCc2ccccc2)CC=CCC1
InChIInChI=1S/C18H24O2/c1-2-3-12-18(13-8-5-9-14-18)17(19)20-15-16-10-6-4-7-11-16/h4-8,10-11H,2-3,9,12-15H2,1H3
InChIKeyBOVGITHHJKUOJC-UHFFFAOYSA-N
XLogP4.65
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 ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 1-benzylcyclohex-3-ene-1-carboxylate
CID 67113282
benzyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 163454781
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate
CID 167239709
benzyl 3-(4-butylpiperazin-1-yl)propanoate
CID 20795375
ethyl 1-(3-phenylmethoxypropyl)cyclopentane-1-carboxylate
CID 142267765
(2R)-2-[(1-phenylmethoxycarbonylcyclopentyl)methyl]pentanoic acid
CID 59892210
benzyl heptadecanoate
CID 522569
benzyl acetate;dodecane
CID 138609592
benzyl propanoate;butyl propanoate
CID 19966788
benzyl 4-(aminomethyl)oxane-4-carboxylate
CID 115440225
benzyl 1,4-dimethylpiperidine-4-carboxylate
CID 21050575

Frequently Asked Questions

What is the IUPAC name of benzyl 1-butylcyclohex-3-ene-1-carboxylate?
The IUPAC name of benzyl 1-butylcyclohex-3-ene-1-carboxylate (CID 67113420) is benzyl 1-butylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for benzyl 1-butylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for benzyl 1-butylcyclohex-3-ene-1-carboxylate is CCCCC1(C(=O)OCc2ccccc2)CC=CCC1.
What is the InChIKey of benzyl 1-butylcyclohex-3-ene-1-carboxylate?
The InChIKey is BOVGITHHJKUOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-2-3-12-18(13-8-5-9-14-18)17(19)20-15-16-10-6-4-7-11-16/h4-8,10-11H,2-3,9,12-15H2,1H3.
What are the key properties of benzyl 1-butylcyclohex-3-ene-1-carboxylate?
benzyl 1-butylcyclohex-3-ene-1-carboxylate has a molecular weight of 272.39 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-butylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 67113420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).