bis[(2-ethylphenyl)methyl] hexanedioate

C24H30O4 — CID 69430210

IUPACbis[(2-ethylphenyl)methyl] hexanedioate
SMILESCCc1ccccc1COC(=O)CCCCC(=O)OCc1ccccc1CC
InChIInChI=1S/C24H30O4/c1-3-19-11-5-7-13-21(19)17-27-23(25)15-9-10-16-24(26)28-18-22-14-8-6-12-20(22)4-2/h5-8,11-14H,3-4,9-10,15-18H2,1-2H3
InChIKeyPZRQTEWIEMAMGA-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.16
Rot. Bonds11

About bis[(2-ethylphenyl)methyl] hexanedioate

bis[(2-ethylphenyl)methyl] hexanedioate (PubChem CID 69430210) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is bis[(2-ethylphenyl)methyl] hexanedioate.

Molecular Properties

Compound Namebis[(2-ethylphenyl)methyl] hexanedioate
PubChem CID69430210
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Namebis[(2-ethylphenyl)methyl] hexanedioate
SMILESCCc1ccccc1COC(=O)CCCCC(=O)OCc1ccccc1CC
InChIInChI=1S/C24H30O4/c1-3-19-11-5-7-13-21(19)17-27-23(25)15-9-10-16-24(26)28-18-22-14-8-6-12-20(22)4-2/h5-8,11-14H,3-4,9-10,15-18H2,1-2H3
InChIKeyPZRQTEWIEMAMGA-UHFFFAOYSA-N
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.16
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-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
(2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate
CID 154411294
bis[(2-methylphenyl)methyl] pentanedioate
CID 91703351
10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate
CID 91729090
benzyl heptadecanoate
CID 522569
[2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate
CID 70128159
1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate
CID 91720215
1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
CID 91703338
[4-[2-(pentanoyloxymethyl)phenyl]phenyl]methyl pentanoate
CID 139921100
(2-ethylphenyl)methyl 2-methylprop-2-enoate
CID 22748890
[2-(4-oxopentanoyloxymethyl)phenyl]methyl 4-methylpent-4-enoate
CID 122496099

Frequently Asked Questions

What is the IUPAC name of bis[(2-ethylphenyl)methyl] hexanedioate?
The IUPAC name of bis[(2-ethylphenyl)methyl] hexanedioate (CID 69430210) is bis[(2-ethylphenyl)methyl] hexanedioate.
What is the SMILES notation for bis[(2-ethylphenyl)methyl] hexanedioate?
The canonical SMILES for bis[(2-ethylphenyl)methyl] hexanedioate is CCc1ccccc1COC(=O)CCCCC(=O)OCc1ccccc1CC.
What is the InChIKey of bis[(2-ethylphenyl)methyl] hexanedioate?
The InChIKey is PZRQTEWIEMAMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-3-19-11-5-7-13-21(19)17-27-23(25)15-9-10-16-24(26)28-18-22-14-8-6-12-20(22)4-2/h5-8,11-14H,3-4,9-10,15-18H2,1-2H3.
What are the key properties of bis[(2-ethylphenyl)methyl] hexanedioate?
bis[(2-ethylphenyl)methyl] hexanedioate has a molecular weight of 382.50 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-ethylphenyl)methyl] hexanedioate is sourced from PubChem (CID 69430210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).