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

C22H30O4 — CID 91703735

IUPAC1-O-(4-methylpentyl) 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCC(C)CCCOC(=O)C1CC=CCC1C(=O)OCCc1ccccc1
InChIInChI=1S/C22H30O4/c1-17(2)9-8-15-25-21(23)19-12-6-7-13-20(19)22(24)26-16-14-18-10-4-3-5-11-18/h3-7,10-11,17,19-20H,8-9,12-16H2,1-2H3
InChIKeyZRYNUTOQDUMPTO-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.33
Rot. Bonds9

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

1-O-(4-methylpentyl) 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91703735) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91703735
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name1-O-(4-methylpentyl) 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCC(C)CCCOC(=O)C1CC=CCC1C(=O)OCCc1ccccc1
InChIInChI=1S/C22H30O4/c1-17(2)9-8-15-25-21(23)19-12-6-7-13-20(19)22(24)26-16-14-18-10-4-3-5-11-18/h3-7,10-11,17,19-20H,8-9,12-16H2,1-2H3
InChIKeyZRYNUTOQDUMPTO-UHFFFAOYSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylpentyl) 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-(4-methylpentyl) 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate (CID 91703735) is 1-O-(4-methylpentyl) 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(4-methylpentyl) 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(4-methylpentyl) 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate is CC(C)CCCOC(=O)C1CC=CCC1C(=O)OCCc1ccccc1.
What is the InChIKey of 1-O-(4-methylpentyl) 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is ZRYNUTOQDUMPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-17(2)9-8-15-25-21(23)19-12-6-7-13-20(19)22(24)26-16-14-18-10-4-3-5-11-18/h3-7,10-11,17,19-20H,8-9,12-16H2,1-2H3.
What are the key properties of 1-O-(4-methylpentyl) 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
1-O-(4-methylpentyl) 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 358.48 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91703735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).