dicyclohexyl 2-(4-phenylbutyl)propanedioate

C25H36O4 — CID 141391882

IUPACdicyclohexyl 2-(4-phenylbutyl)propanedioate
SMILESO=C(OC1CCCCC1)C(CCCCc1ccccc1)C(=O)OC1CCCCC1
InChIInChI=1S/C25H36O4/c26-24(28-21-15-6-2-7-16-21)23(25(27)29-22-17-8-3-9-18-22)19-11-10-14-20-12-4-1-5-13-20/h1,4-5,12-13,21-23H,2-3,6-11,14-19H2
InChIKeyMIFCBEJRAMKOBV-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.77
Rot. Bonds9

About dicyclohexyl 2-(4-phenylbutyl)propanedioate

dicyclohexyl 2-(4-phenylbutyl)propanedioate (PubChem CID 141391882) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is dicyclohexyl 2-(4-phenylbutyl)propanedioate.

Molecular Properties

Compound Namedicyclohexyl 2-(4-phenylbutyl)propanedioate
PubChem CID141391882
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Namedicyclohexyl 2-(4-phenylbutyl)propanedioate
SMILESO=C(OC1CCCCC1)C(CCCCc1ccccc1)C(=O)OC1CCCCC1
InChIInChI=1S/C25H36O4/c26-24(28-21-15-6-2-7-16-21)23(25(27)29-22-17-8-3-9-18-22)19-11-10-14-20-12-4-1-5-13-20/h1,4-5,12-13,21-23H,2-3,6-11,14-19H2
InChIKeyMIFCBEJRAMKOBV-UHFFFAOYSA-N
XLogP5.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate
CID 175127234
cyclododecyl 4-phenylbutanoate
CID 23159480
2-(8-phenyloctyl)propanedioic acid
CID 20544236
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
cyclooctyl 2-hydroxyimino-12-phenyldodecanoate
CID 154139161
2-benzoyl-11-phenylundecanoic acid
CID 54512178
benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium
CID 98129648
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135
cyclohexyl (2R,3S)-2-[tert-butyl(dimethyl)silyl]-3-hydroxy-5-phenylpentanoate
CID 10453020

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl 2-(4-phenylbutyl)propanedioate?
The IUPAC name of dicyclohexyl 2-(4-phenylbutyl)propanedioate (CID 141391882) is dicyclohexyl 2-(4-phenylbutyl)propanedioate.
What is the SMILES notation for dicyclohexyl 2-(4-phenylbutyl)propanedioate?
The canonical SMILES for dicyclohexyl 2-(4-phenylbutyl)propanedioate is O=C(OC1CCCCC1)C(CCCCc1ccccc1)C(=O)OC1CCCCC1.
What is the InChIKey of dicyclohexyl 2-(4-phenylbutyl)propanedioate?
The InChIKey is MIFCBEJRAMKOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c26-24(28-21-15-6-2-7-16-21)23(25(27)29-22-17-8-3-9-18-22)19-11-10-14-20-12-4-1-5-13-20/h1,4-5,12-13,21-23H,2-3,6-11,14-19H2.
What are the key properties of dicyclohexyl 2-(4-phenylbutyl)propanedioate?
dicyclohexyl 2-(4-phenylbutyl)propanedioate has a molecular weight of 400.56 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 2-(4-phenylbutyl)propanedioate is sourced from PubChem (CID 141391882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).