dihexyl 2-phenylpropanedioate

C21H32O4 — CID 19931020

IUPACdihexyl 2-phenylpropanedioate
SMILESCCCCCCOC(=O)C(C(=O)OCCCCCC)c1ccccc1
InChIInChI=1S/C21H32O4/c1-3-5-7-12-16-24-20(22)19(18-14-10-9-11-15-18)21(23)25-17-13-8-6-4-2/h9-11,14-15,19H,3-8,12-13,16-17H2,1-2H3
InChIKeyMSIVKPYFFKCCCA-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.02
Rot. Bonds13

About dihexyl 2-phenylpropanedioate

dihexyl 2-phenylpropanedioate (PubChem CID 19931020) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is dihexyl 2-phenylpropanedioate.

Molecular Properties

Compound Namedihexyl 2-phenylpropanedioate
PubChem CID19931020
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namedihexyl 2-phenylpropanedioate
SMILESCCCCCCOC(=O)C(C(=O)OCCCCCC)c1ccccc1
InChIInChI=1S/C21H32O4/c1-3-5-7-12-16-24-20(22)19(18-14-10-9-11-15-18)21(23)25-17-13-8-6-4-2/h9-11,14-15,19H,3-8,12-13,16-17H2,1-2H3
InChIKeyMSIVKPYFFKCCCA-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.02
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

(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
nonyl 2-phenylbutanoate
CID 91710335
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
hexyl (2R)-2-phenylbutanoate
CID 10729236
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
pentyl (2S)-2-phenylpropanoate
CID 70845237
heptyl 2-phenylhexanoate
CID 67351180
dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161031269
octyl 3-methoxy-2-phenylpropanoate
CID 138629513
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511

Frequently Asked Questions

What is the IUPAC name of dihexyl 2-phenylpropanedioate?
The IUPAC name of dihexyl 2-phenylpropanedioate (CID 19931020) is dihexyl 2-phenylpropanedioate.
What is the SMILES notation for dihexyl 2-phenylpropanedioate?
The canonical SMILES for dihexyl 2-phenylpropanedioate is CCCCCCOC(=O)C(C(=O)OCCCCCC)c1ccccc1.
What is the InChIKey of dihexyl 2-phenylpropanedioate?
The InChIKey is MSIVKPYFFKCCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-5-7-12-16-24-20(22)19(18-14-10-9-11-15-18)21(23)25-17-13-8-6-4-2/h9-11,14-15,19H,3-8,12-13,16-17H2,1-2H3.
What are the key properties of dihexyl 2-phenylpropanedioate?
dihexyl 2-phenylpropanedioate has a molecular weight of 348.48 g/mol, XLogP of 5.02, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 2-phenylpropanedioate is sourced from PubChem (CID 19931020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).