diethyl 2-(4-hexylphenyl)propanedioate

C19H28O4 — CID 12924928

IUPACdiethyl 2-(4-hexylphenyl)propanedioate
SMILESCCCCCCc1ccc(C(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C19H28O4/c1-4-7-8-9-10-15-11-13-16(14-12-15)17(18(20)22-5-2)19(21)23-6-3/h11-14,17H,4-10H2,1-3H3
InChIKeyAUCWPGMCOCZBAX-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.02
Rot. Bonds10

About diethyl 2-(4-hexylphenyl)propanedioate

diethyl 2-(4-hexylphenyl)propanedioate (PubChem CID 12924928) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is diethyl 2-(4-hexylphenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-hexylphenyl)propanedioate
PubChem CID12924928
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namediethyl 2-(4-hexylphenyl)propanedioate
SMILESCCCCCCc1ccc(C(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C19H28O4/c1-4-7-8-9-10-15-11-13-16(14-12-15)17(18(20)22-5-2)19(21)23-6-3/h11-14,17H,4-10H2,1-3H3
InChIKeyAUCWPGMCOCZBAX-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.02
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

diethyl 2-(4-butylphenyl)propanedioate
CID 14527868
ethyl 4-octylbenzoate
CID 19591720
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
ethyl 2-(4-dodecylphenyl)-2-oxoacetate
CID 141306424
bis(4-tridecylphenyl)methanol
CID 139673626
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
ethyl (4-pentylphenyl) carbonate
CID 118690159
(1S)-1-(4-hexylphenyl)ethanamine
CID 25324494
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
2-amino-2-(4-octylphenyl)ethanol
CID 19881300
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-hexylphenyl)propanedioate?
The IUPAC name of diethyl 2-(4-hexylphenyl)propanedioate (CID 12924928) is diethyl 2-(4-hexylphenyl)propanedioate.
What is the SMILES notation for diethyl 2-(4-hexylphenyl)propanedioate?
The canonical SMILES for diethyl 2-(4-hexylphenyl)propanedioate is CCCCCCc1ccc(C(C(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl 2-(4-hexylphenyl)propanedioate?
The InChIKey is AUCWPGMCOCZBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-7-8-9-10-15-11-13-16(14-12-15)17(18(20)22-5-2)19(21)23-6-3/h11-14,17H,4-10H2,1-3H3.
What are the key properties of diethyl 2-(4-hexylphenyl)propanedioate?
diethyl 2-(4-hexylphenyl)propanedioate has a molecular weight of 320.43 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-hexylphenyl)propanedioate is sourced from PubChem (CID 12924928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).