dihexyl 2-benzylbutanedioate

C23H36O4 — CID 71443446

IUPACdihexyl 2-benzylbutanedioate
SMILESCCCCCCOC(=O)CC(Cc1ccccc1)C(=O)OCCCCCC
InChIInChI=1S/C23H36O4/c1-3-5-7-12-16-26-22(24)19-21(18-20-14-10-9-11-15-20)23(25)27-17-13-8-6-4-2/h9-11,14-15,21H,3-8,12-13,16-19H2,1-2H3
InChIKeyAOFAEZFJFYMIRK-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.48
Rot. Bonds15

About dihexyl 2-benzylbutanedioate

dihexyl 2-benzylbutanedioate (PubChem CID 71443446) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is dihexyl 2-benzylbutanedioate.

Molecular Properties

Compound Namedihexyl 2-benzylbutanedioate
PubChem CID71443446
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namedihexyl 2-benzylbutanedioate
SMILESCCCCCCOC(=O)CC(Cc1ccccc1)C(=O)OCCCCCC
InChIInChI=1S/C23H36O4/c1-3-5-7-12-16-26-22(24)19-21(18-20-14-10-9-11-15-20)23(25)27-17-13-8-6-4-2/h9-11,14-15,21H,3-8,12-13,16-19H2,1-2H3
InChIKeyAOFAEZFJFYMIRK-UHFFFAOYSA-N
XLogP5.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.48
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

didecyl 2-[(3-methylphenyl)methyl]butanedioate
CID 71443420
diethyl (2S)-2-benzylbutanedioate
CID 24748926
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
butyl 3-amino-4-phenylbutanoate
CID 147090513
4-phenylbutyl 2-heptylundecanoate
CID 129279311
octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate
CID 141438533
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
dihexyl 2-ethylbutanedioate
CID 138539583
4-phenylbutyl 2-butyloctanoate
CID 129279338
octyl 2-phenylacetate;oxophosphanium
CID 160645862

Frequently Asked Questions

What is the IUPAC name of dihexyl 2-benzylbutanedioate?
The IUPAC name of dihexyl 2-benzylbutanedioate (CID 71443446) is dihexyl 2-benzylbutanedioate.
What is the SMILES notation for dihexyl 2-benzylbutanedioate?
The canonical SMILES for dihexyl 2-benzylbutanedioate is CCCCCCOC(=O)CC(Cc1ccccc1)C(=O)OCCCCCC.
What is the InChIKey of dihexyl 2-benzylbutanedioate?
The InChIKey is AOFAEZFJFYMIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-3-5-7-12-16-26-22(24)19-21(18-20-14-10-9-11-15-20)23(25)27-17-13-8-6-4-2/h9-11,14-15,21H,3-8,12-13,16-19H2,1-2H3.
What are the key properties of dihexyl 2-benzylbutanedioate?
dihexyl 2-benzylbutanedioate has a molecular weight of 376.54 g/mol, XLogP of 5.48, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 2-benzylbutanedioate is sourced from PubChem (CID 71443446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).