2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate

C30H44O8 — CID 88978991

IUPAC2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate
SMILESCCCCC(CC)COC(=O)C(O)(C(OCC)OCC)C(O)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C30H44O8/c1-7-11-12-22(8-2)21-38-27(31)30(33,28(36-9-3)37-10-4)29(32,23-13-17-25(34-5)18-14-23)24-15-19-26(35-6)20-16-24/h13-20,22,28,32-33H,7-12,21H2,1-6H3
InChIKeyWUVDYEQGPBDFEM-UHFFFAOYSA-N
MW532.67 g/mol
LogP4.83
Rot. Bonds17

About 2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate

2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate (PubChem CID 88978991) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate
PubChem CID88978991
Molecular FormulaC30H44O8
Molecular Weight532.67 g/mol
Exact Mass532.30
IUPAC Name2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate
SMILESCCCCC(CC)COC(=O)C(O)(C(OCC)OCC)C(O)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C30H44O8/c1-7-11-12-22(8-2)21-38-27(31)30(33,28(36-9-3)37-10-4)29(32,23-13-17-25(34-5)18-14-23)24-15-19-26(35-6)20-16-24/h13-20,22,28,32-33H,7-12,21H2,1-6H3
InChIKeyWUVDYEQGPBDFEM-UHFFFAOYSA-N
XLogP4.83
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethylpentyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate
CID 123380464
bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate
CID 57424016
2-ethylhexyl 3-hydroxy-2-(4-methoxyphenyl)propanoate
CID 66702251
2-ethylhexyl 3-(4-methoxyphenyl)-2-methylpropanoate
CID 163607999
bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate
CID 160963893
bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate
CID 69230800
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
2-ethylhexyl 2-(2,4,6-trimethoxyphenyl)propanoate
CID 66702132
2-ethylhexyl 3-(2,5-dimethoxyphenyl)propanoate
CID 66702447
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
CID 87194850
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate?
The IUPAC name of 2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate (CID 88978991) is 2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate.
What is the SMILES notation for 2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate?
The canonical SMILES for 2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate is CCCCC(CC)COC(=O)C(O)(C(OCC)OCC)C(O)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate?
The InChIKey is WUVDYEQGPBDFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O8/c1-7-11-12-22(8-2)21-38-27(31)30(33,28(36-9-3)37-10-4)29(32,23-13-17-25(34-5)18-14-23)24-15-19-26(35-6)20-16-24/h13-20,22,28,32-33H,7-12,21H2,1-6H3.
What are the key properties of 2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate?
2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate has a molecular weight of 532.67 g/mol, XLogP of 4.83, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate is sourced from PubChem (CID 88978991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).