1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate

C17H22O4 — CID 89131993

IUPAC1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate
SMILESCc1ccc(OC(=O)C(C)C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C17H22O4/c1-12-8-10-15(11-9-12)21-17(19)13(2)16(18)20-14-6-4-3-5-7-14/h8-11,13-14H,3-7H2,1-2H3
InChIKeyWDIJTTTZTCPAHC-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.41
Rot. Bonds4

About 1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate

1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate (PubChem CID 89131993) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate.

Molecular Properties

Compound Name1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate
PubChem CID89131993
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate
SMILESCc1ccc(OC(=O)C(C)C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C17H22O4/c1-12-8-10-15(11-9-12)21-17(19)13(2)16(18)20-14-6-4-3-5-7-14/h8-11,13-14H,3-7H2,1-2H3
InChIKeyWDIJTTTZTCPAHC-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexyl 2-(4-phenylphenoxy)propanoate
CID 23961617
(4-methylphenyl) 2-acetamido-2-cyclopentylacetate
CID 47126836
cyclohexyl 2-(4-methoxyanilino)propanoate
CID 175094894
cyclopentyl 4-methyl-2-[(4-methylphenyl)methylamino]pentanoate
CID 90908653
2-amino-1-(4-cyclopentyloxyphenyl)propan-1-one
CID 82290159
[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]azanium
CID 86325429
cycloheptyl 2-aminopropanoate;hydrochloride
CID 74957485
cyclohexyl 2-methyl-3-(3-methylphenyl)propanoate
CID 139473616
cyclohexyl 2-pyridin-2-ylpropanoate
CID 21278953
N-cyclododecyl-2-(4-methylphenoxy)acetamide
CID 2788426
cyclohexyl 2-aminopropanoate;ethene
CID 144654176
(2R,3R)-2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 11714845

Frequently Asked Questions

What is the IUPAC name of 1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate?
The IUPAC name of 1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate (CID 89131993) is 1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate.
What is the SMILES notation for 1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate?
The canonical SMILES for 1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate is Cc1ccc(OC(=O)C(C)C(=O)OC2CCCCC2)cc1.
What is the InChIKey of 1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate?
The InChIKey is WDIJTTTZTCPAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-12-8-10-15(11-9-12)21-17(19)13(2)16(18)20-14-6-4-3-5-7-14/h8-11,13-14H,3-7H2,1-2H3.
What are the key properties of 1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate?
1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate has a molecular weight of 290.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-cyclohexyl 3-O-(4-methylphenyl) 2-methylpropanedioate is sourced from PubChem (CID 89131993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).