benzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate

C20H22O4 — CID 146233710

IUPACbenzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate
SMILESC#CCC1CCCC(CC(C)=O)(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C20H22O4/c1-3-8-17-11-7-12-20(18(17)22,13-15(2)21)19(23)24-14-16-9-5-4-6-10-16/h1,4-6,9-10,17H,7-8,11-14H2,2H3
InChIKeyMOJIUPMCQXCHMM-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.09
Rot. Bonds6

About benzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate

benzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate (PubChem CID 146233710) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is benzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate
PubChem CID146233710
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namebenzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate
SMILESC#CCC1CCCC(CC(C)=O)(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C20H22O4/c1-3-8-17-11-7-12-20(18(17)22,13-15(2)21)19(23)24-14-16-9-5-4-6-10-16/h1,4-6,9-10,17H,7-8,11-14H2,2H3
InChIKeyMOJIUPMCQXCHMM-UHFFFAOYSA-N
XLogP3.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate
CID 139435567
benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate
CID 139435565
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
CID 68747993
1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate
CID 118208088
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
benzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate
CID 70443530
benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate
CID 134176108
benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
CID 134848518
benzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate
CID 67698947
benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569

Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate?
The IUPAC name of benzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate (CID 146233710) is benzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate?
The canonical SMILES for benzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate is C#CCC1CCCC(CC(C)=O)(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate?
The InChIKey is MOJIUPMCQXCHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-3-8-17-11-7-12-20(18(17)22,13-15(2)21)19(23)24-14-16-9-5-4-6-10-16/h1,4-6,9-10,17H,7-8,11-14H2,2H3.
What are the key properties of benzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate?
benzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate is sourced from PubChem (CID 146233710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).