4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate

C48H60O8 — CID 134597369

IUPAC4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate
SMILESCC/C=C/c1cc(OC(=O)C2CCC(C(=O)OCCc3ccc(CCC)cc3)CC2)ccc1OC(=O)C1CCC(C(=O)OCCc2ccc(CCC)cc2)CC1
InChIInChI=1S/C48H60O8/c1-4-7-10-42-33-43(55-47(51)40-23-19-38(20-24-40)45(49)53-31-29-36-15-11-34(8-5-2)12-16-36)27-28-44(42)56-48(52)41-25-21-39(22-26-41)46(50)54-32-30-37-17-13-35(9-6-3)14-18-37/h7,10-18,27-28,33,38-41H,4-6,8-9,19-26,29-32H2,1-3H3/b10-7+
InChIKeyHKTBZCXUOCSALM-JXMROGBWSA-N
MW765.00 g/mol
LogP10.01
Rot. Bonds18

About 4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate

4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate (PubChem CID 134597369) has the molecular formula C48H60O8 and a molecular weight of 765.00 g/mol. Its IUPAC name is 4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate
PubChem CID134597369
Molecular FormulaC48H60O8
Molecular Weight765.00 g/mol
Exact Mass764.43
IUPAC Name4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate
SMILESCC/C=C/c1cc(OC(=O)C2CCC(C(=O)OCCc3ccc(CCC)cc3)CC2)ccc1OC(=O)C1CCC(C(=O)OCCc2ccc(CCC)cc2)CC1
InChIInChI=1S/C48H60O8/c1-4-7-10-42-33-43(55-47(51)40-23-19-38(20-24-40)45(49)53-31-29-36-15-11-34(8-5-2)12-16-36)27-28-44(42)56-48(52)41-25-21-39(22-26-41)46(50)54-32-30-37-17-13-35(9-6-3)14-18-37/h7,10-18,27-28,33,38-41H,4-6,8-9,19-26,29-32H2,1-3H3/b10-7+
InChIKeyHKTBZCXUOCSALM-JXMROGBWSA-N
XLogP10.01
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.00
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2-methylbutan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate
CID 176768048
1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-(2,5-ditert-butyl-4-methoxyphenyl) cyclohexane-1,4-dicarboxylate
CID 176768196
1-O-[2-[4-[4-[4-acetyloxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-acetyloxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate
CID 176768119
[4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate
CID 134597429
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate
CID 176768066
1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate
CID 176768245
1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 176768207
1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate
CID 176768255
bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 54490440
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
(4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18393962

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate (CID 134597369) is 4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate is CC/C=C/c1cc(OC(=O)C2CCC(C(=O)OCCc3ccc(CCC)cc3)CC2)ccc1OC(=O)C1CCC(C(=O)OCCc2ccc(CCC)cc2)CC1.
What is the InChIKey of 4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is HKTBZCXUOCSALM-JXMROGBWSA-N. The full InChI is InChI=1S/C48H60O8/c1-4-7-10-42-33-43(55-47(51)40-23-19-38(20-24-40)45(49)53-31-29-36-15-11-34(8-5-2)12-16-36)27-28-44(42)56-48(52)41-25-21-39(22-26-41)46(50)54-32-30-37-17-13-35(9-6-3)14-18-37/h7,10-18,27-28,33,38-41H,4-6,8-9,19-26,29-32H2,1-3H3/b10-7+.
What are the key properties of 4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate?
4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 765.00 g/mol, XLogP of 10.01, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[(E)-but-1-enyl]-4-[4-[2-(4-propylphenyl)ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[2-(4-propylphenyl)ethyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 134597369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).