bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate

C26H32O4 — CID 71382772

IUPACbis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
SMILESO=C(OCCCc1ccccc1)C1CCC(C(=O)OCCCc2ccccc2)CC1
InChIInChI=1S/C26H32O4/c27-25(29-19-7-13-21-9-3-1-4-10-21)23-15-17-24(18-16-23)26(28)30-20-8-14-22-11-5-2-6-12-22/h1-6,9-12,23-24H,7-8,13-20H2
InChIKeyXONXSUPQRBOEIH-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.14
Rot. Bonds10

About bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate

bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate (PubChem CID 71382772) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
PubChem CID71382772
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Namebis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
SMILESO=C(OCCCc1ccccc1)C1CCC(C(=O)OCCCc2ccccc2)CC1
InChIInChI=1S/C26H32O4/c27-25(29-19-7-13-21-9-3-1-4-10-21)23-15-17-24(18-16-23)26(28)30-20-8-14-22-11-5-2-6-12-22/h1-6,9-12,23-24H,7-8,13-20H2
InChIKeyXONXSUPQRBOEIH-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661
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CID 77177493
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CID 78842260
bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135
bis(2-phenoxyethyl) cyclohexane-1,4-dicarboxylate
CID 71382770
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3-phenylpropyl 3-methylpiperidine-2-carboxylate
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bis(3-phenylpropyl) hexanedioate
CID 59854363
4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
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2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid
CID 141152749
3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 102895048
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CID 22616191

Frequently Asked Questions

What is the IUPAC name of bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate (CID 71382772) is bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate is O=C(OCCCc1ccccc1)C1CCC(C(=O)OCCCc2ccccc2)CC1.
What is the InChIKey of bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is XONXSUPQRBOEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c27-25(29-19-7-13-21-9-3-1-4-10-21)23-15-17-24(18-16-23)26(28)30-20-8-14-22-11-5-2-6-12-22/h1-6,9-12,23-24H,7-8,13-20H2.
What are the key properties of bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate?
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 408.54 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 71382772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).