2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate

C19H26O4 — CID 91722244

IUPAC2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
SMILESCCCOC(=O)C1CCCCC1C(=O)Oc1ccc(C)c(C)c1
InChIInChI=1S/C19H26O4/c1-4-11-22-18(20)16-7-5-6-8-17(16)19(21)23-15-10-9-13(2)14(3)12-15/h9-10,12,16-17H,4-8,11H2,1-3H3
InChIKeyOTGZJSQRJHFFGS-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.97
Rot. Bonds5

About 2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate

2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate (PubChem CID 91722244) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
PubChem CID91722244
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
SMILESCCCOC(=O)C1CCCCC1C(=O)Oc1ccc(C)c(C)c1
InChIInChI=1S/C19H26O4/c1-4-11-22-18(20)16-7-5-6-8-17(16)19(21)23-15-10-9-13(2)14(3)12-15/h9-10,12,16-17H,4-8,11H2,1-3H3
InChIKeyOTGZJSQRJHFFGS-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate (CID 91722244) is 2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate is CCCOC(=O)C1CCCCC1C(=O)Oc1ccc(C)c(C)c1.
What is the InChIKey of 2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate?
The InChIKey is OTGZJSQRJHFFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-4-11-22-18(20)16-7-5-6-8-17(16)19(21)23-15-10-9-13(2)14(3)12-15/h9-10,12,16-17H,4-8,11H2,1-3H3.
What are the key properties of 2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate?
2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91722244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).