2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate

C23H32O4 — CID 91710003

IUPAC2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCC(C)CCCOC(=O)C1CC=CCC1C(=O)OCCCc1ccccc1
InChIInChI=1S/C23H32O4/c1-18(2)10-8-16-26-22(24)20-14-6-7-15-21(20)23(25)27-17-9-13-19-11-4-3-5-12-19/h3-7,11-12,18,20-21H,8-10,13-17H2,1-2H3
InChIKeyQPLRVZQHNVUEPP-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.72
Rot. Bonds10

About 2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate

2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91710003) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91710003
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCC(C)CCCOC(=O)C1CC=CCC1C(=O)OCCCc1ccccc1
InChIInChI=1S/C23H32O4/c1-18(2)10-8-16-26-22(24)20-14-6-7-15-21(20)23(25)27-17-9-13-19-11-4-3-5-12-19/h3-7,11-12,18,20-21H,8-10,13-17H2,1-2H3
InChIKeyQPLRVZQHNVUEPP-UHFFFAOYSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.72
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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Related Compounds

6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471280
2-O-(4-methylpentyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712212
6-(9-methyldecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473448
1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710079
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712151
4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate
CID 91703214
bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135
8-methylnonyl 3-phenylpropanoate
CID 129279386
6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69476193
3-phenylpropyl 4-(ethylamino)oxolane-3-carboxylate
CID 66247348
1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 140544792

Frequently Asked Questions

What is the IUPAC name of 2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate (CID 91710003) is 2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate is CC(C)CCCOC(=O)C1CC=CCC1C(=O)OCCCc1ccccc1.
What is the InChIKey of 2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is QPLRVZQHNVUEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-18(2)10-8-16-26-22(24)20-14-6-7-15-21(20)23(25)27-17-9-13-19-11-4-3-5-12-19/h3-7,11-12,18,20-21H,8-10,13-17H2,1-2H3.
What are the key properties of 2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate?
2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 372.51 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91710003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).