benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate

C21H26O4 — CID 139435567

IUPACbenzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate
SMILESC=C1C(CC(C)=O)CCC[C@]1(CC(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C21H26O4/c1-15(22)12-19-10-7-11-21(17(19)3,13-16(2)23)20(24)25-14-18-8-5-4-6-9-18/h4-6,8-9,19H,3,7,10-14H2,1-2H3/t19?,21-/m1/s1
InChIKeyULTBZGFGXQXXAP-VGAJERRHSA-N
MW342.44 g/mol
LogP4.03
Rot. Bonds7

About benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate

benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate (PubChem CID 139435567) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate
PubChem CID139435567
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Namebenzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate
SMILESC=C1C(CC(C)=O)CCC[C@]1(CC(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C21H26O4/c1-15(22)12-19-10-7-11-21(17(19)3,13-16(2)23)20(24)25-14-18-8-5-4-6-9-18/h4-6,8-9,19H,3,7,10-14H2,1-2H3/t19?,21-/m1/s1
InChIKeyULTBZGFGXQXXAP-VGAJERRHSA-N
XLogP4.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate
CID 139435565
benzyl 2-oxo-1-(2-oxopropyl)-3-prop-2-ynylcyclohexane-1-carboxylate
CID 146233710
benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
CID 134848518
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate
CID 90353865
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
benzyl 1-acetyl-3-(2-ethoxy-2-oxoethyl)-2-oxoazetidine-3-carboxylate
CID 67698947
benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
CID 68747993
benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate
CID 146647630
benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569
1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate
CID 102602708

Frequently Asked Questions

What is the IUPAC name of benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate?
The IUPAC name of benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate (CID 139435567) is benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate?
The canonical SMILES for benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate is C=C1C(CC(C)=O)CCC[C@]1(CC(C)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate?
The InChIKey is ULTBZGFGXQXXAP-VGAJERRHSA-N. The full InChI is InChI=1S/C21H26O4/c1-15(22)12-19-10-7-11-21(17(19)3,13-16(2)23)20(24)25-14-18-8-5-4-6-9-18/h4-6,8-9,19H,3,7,10-14H2,1-2H3/t19?,21-/m1/s1.
What are the key properties of benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate?
benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R)-2-methylidene-1,3-bis(2-oxopropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139435567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).