2-O-(2-methylpropyl) 1-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate

C20H26O4 — CID 91703742

IUPAC2-O-(2-methylpropyl) 1-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCC(C)COC(=O)C1CC=CCC1C(=O)OCCc1ccccc1
InChIInChI=1S/C20H26O4/c1-15(2)14-24-20(22)18-11-7-6-10-17(18)19(21)23-13-12-16-8-4-3-5-9-16/h3-9,15,17-18H,10-14H2,1-2H3
InChIKeyKKNVKFIYBCSWKH-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.55
Rot. Bonds7

About 2-O-(2-methylpropyl) 1-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate

2-O-(2-methylpropyl) 1-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91703742) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-O-(2-methylpropyl) 1-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-methylpropyl) 1-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91703742
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name2-O-(2-methylpropyl) 1-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCC(C)COC(=O)C1CC=CCC1C(=O)OCCc1ccccc1
InChIInChI=1S/C20H26O4/c1-15(2)14-24-20(22)18-11-7-6-10-17(18)19(21)23-13-12-16-8-4-3-5-9-16/h3-9,15,17-18H,10-14H2,1-2H3
InChIKeyKKNVKFIYBCSWKH-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.55
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

2-Phenylethyl propionate
CID 31225
2-Phenylethyl Acetate
CID 7654
Phenethyl phenylacetate
CID 7601
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Phenethyl isobutyrate
CID 7655
3-Phenylpropyl isobutyrate
CID 7662
Phenylethyl isovalerate
CID 8792

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methylpropyl) 1-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-methylpropyl) 1-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate (CID 91703742) is 2-O-(2-methylpropyl) 1-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-methylpropyl) 1-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-methylpropyl) 1-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate is CC(C)COC(=O)C1CC=CCC1C(=O)OCCc1ccccc1.
What is the InChIKey of 2-O-(2-methylpropyl) 1-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is KKNVKFIYBCSWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-15(2)14-24-20(22)18-11-7-6-10-17(18)19(21)23-13-12-16-8-4-3-5-9-16/h3-9,15,17-18H,10-14H2,1-2H3.
What are the key properties of 2-O-(2-methylpropyl) 1-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
2-O-(2-methylpropyl) 1-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 330.42 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methylpropyl) 1-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91703742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).