bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate

C26H42O5 — CID 57424016

IUPACbis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate
SMILESCCCCC(CC)COC(=O)C(C(=O)OCC(CC)CCCC)c1ccc(OC)cc1
InChIInChI=1S/C26H42O5/c1-6-10-12-20(8-3)18-30-25(27)24(22-14-16-23(29-5)17-15-22)26(28)31-19-21(9-4)13-11-7-2/h14-17,20-21,24H,6-13,18-19H2,1-5H3
InChIKeyMPCYTQGBDPHDHJ-UHFFFAOYSA-N
MW434.62 g/mol
LogP6.30
Rot. Bonds16

About bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate

bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate (PubChem CID 57424016) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate
PubChem CID57424016
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Namebis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate
SMILESCCCCC(CC)COC(=O)C(C(=O)OCC(CC)CCCC)c1ccc(OC)cc1
InChIInChI=1S/C26H42O5/c1-6-10-12-20(8-3)18-30-25(27)24(22-14-16-23(29-5)17-15-22)26(28)31-19-21(9-4)13-11-7-2/h14-17,20-21,24H,6-13,18-19H2,1-5H3
InChIKeyMPCYTQGBDPHDHJ-UHFFFAOYSA-N
XLogP6.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 3-hydroxy-2-(4-methoxyphenyl)propanoate
CID 66702251
2-ethylhexyl 3-(4-methoxyphenyl)-2-methylpropanoate
CID 163607999
bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate
CID 69230800
2-ethylhexyl 2-(2,4,6-trimethoxyphenyl)propanoate
CID 66702132
[(2R)-2-ethylhexyl] 2-[4-[1-[4-[2-[(2S)-2-ethylhexoxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 98575425
bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate
CID 160963893
2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate
CID 88978991
2-ethylhexyl 3-(2,5-dimethoxyphenyl)propanoate
CID 66702447
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510
2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate
CID 87115566
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate?
The IUPAC name of bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate (CID 57424016) is bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate?
The canonical SMILES for bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate is CCCCC(CC)COC(=O)C(C(=O)OCC(CC)CCCC)c1ccc(OC)cc1.
What is the InChIKey of bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate?
The InChIKey is MPCYTQGBDPHDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5/c1-6-10-12-20(8-3)18-30-25(27)24(22-14-16-23(29-5)17-15-22)26(28)31-19-21(9-4)13-11-7-2/h14-17,20-21,24H,6-13,18-19H2,1-5H3.
What are the key properties of bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate?
bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate has a molecular weight of 434.62 g/mol, XLogP of 6.30, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate is sourced from PubChem (CID 57424016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).