benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate

C16H18O3 — CID 142754722

IUPACbenzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate
SMILESCC(=O)C=CC1CC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H18O3/c1-12(17)7-8-14-9-15(10-14)16(18)19-11-13-5-3-2-4-6-13/h2-8,14-15H,9-11H2,1H3
InChIKeyAVPGJZSLPSIVPU-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.90
Rot. Bonds5

About benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate

benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate (PubChem CID 142754722) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate
PubChem CID142754722
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namebenzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate
SMILESCC(=O)C=CC1CC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H18O3/c1-12(17)7-8-14-9-15(10-14)16(18)19-11-13-5-3-2-4-6-13/h2-8,14-15H,9-11H2,1H3
InChIKeyAVPGJZSLPSIVPU-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
dibenzyl cyclopentane-1,3-dicarboxylate
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benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate
CID 90205162
2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid
CID 170907534
benzyl 8-(methoxymethylidene)bicyclo[3.2.1]octane-3-carboxylate
CID 121455702
benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate
CID 23533654
benzyl 3-methylidenecyclobutane-1-carboxylate;ethane
CID 142367650
benzyl (3S,5S)-5-methyloxolane-3-carboxylate
CID 102519565
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate?
The IUPAC name of benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate (CID 142754722) is benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate.
What is the SMILES notation for benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate?
The canonical SMILES for benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate is CC(=O)C=CC1CC(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate?
The InChIKey is AVPGJZSLPSIVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-12(17)7-8-14-9-15(10-14)16(18)19-11-13-5-3-2-4-6-13/h2-8,14-15H,9-11H2,1H3.
What are the key properties of benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate?
benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 142754722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).