3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate

C23H32O4 — CID 175180069

IUPAC3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate
SMILESCOC(=O)C(C(=O)OCc1ccccc1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C23H32O4/c1-26-21(24)23(19-13-7-3-8-14-19,20-15-9-4-10-16-20)22(25)27-17-18-11-5-2-6-12-18/h2,5-6,11-12,19-20H,3-4,7-10,13-17H2,1H3
InChIKeyWEOQRGBINOPMLM-UHFFFAOYSA-N
MW372.50 g/mol
LogP5.05
Rot. Bonds6

About 3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate

3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate (PubChem CID 175180069) has the molecular formula C23H32O4 and a molecular weight of 372.50 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate
PubChem CID175180069
Molecular FormulaC23H32O4
Molecular Weight372.50 g/mol
Exact Mass372.23
IUPAC Name3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate
SMILESCOC(=O)C(C(=O)OCc1ccccc1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C23H32O4/c1-26-21(24)23(19-13-7-3-8-14-19,20-15-9-4-10-16-20)22(25)27-17-18-11-5-2-6-12-18/h2,5-6,11-12,19-20H,3-4,7-10,13-17H2,1H3
InChIKeyWEOQRGBINOPMLM-UHFFFAOYSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(benzylamino)-2-cyclohexylpropanoate
CID 63320778
methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate
CID 46180296
methyl 2-cyclohexyl-2-(dibenzylamino)propanoate
CID 174673383
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
3-cyclohexyl-3-methyl-1-phenylmethoxybutan-2-one
CID 71415199
benzyl N-[2-[[(2S)-2-cyclohexyl-2-hydroxypropyl]amino]-2-oxoethyl]carbamate
CID 124845856
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
[(2R)-2-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]azanium
CID 57082788
benzyl 2-acetamido-2,2-dichloroacetate
CID 146409360
methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 101462496
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate?
The IUPAC name of 3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate (CID 175180069) is 3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate?
The canonical SMILES for 3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate is COC(=O)C(C(=O)OCc1ccccc1)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate?
The InChIKey is WEOQRGBINOPMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-26-21(24)23(19-13-7-3-8-14-19,20-15-9-4-10-16-20)22(25)27-17-18-11-5-2-6-12-18/h2,5-6,11-12,19-20H,3-4,7-10,13-17H2,1H3.
What are the key properties of 3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate?
3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate has a molecular weight of 372.50 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate is sourced from PubChem (CID 175180069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).