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

C29H42O8 — CID 123380464

IUPAC2-ethylpentyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate
SMILESCCCC(CC)COC(=O)C(O)(C(OCC)OCC)C(O)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C29H42O8/c1-7-11-21(8-2)20-37-26(30)29(32,27(35-9-3)36-10-4)28(31,22-12-16-24(33-5)17-13-22)23-14-18-25(34-6)19-15-23/h12-19,21,27,31-32H,7-11,20H2,1-6H3
InChIKeyXPZWJFPJNNSXFD-UHFFFAOYSA-N
MW518.65 g/mol
LogP4.44
Rot. Bonds16

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

2-ethylpentyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate (PubChem CID 123380464) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is 2-ethylpentyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name2-ethylpentyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate
PubChem CID123380464
Molecular FormulaC29H42O8
Molecular Weight518.65 g/mol
Exact Mass518.29
IUPAC Name2-ethylpentyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate
SMILESCCCC(CC)COC(=O)C(O)(C(OCC)OCC)C(O)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C29H42O8/c1-7-11-21(8-2)20-37-26(30)29(32,27(35-9-3)36-10-4)28(31,22-12-16-24(33-5)17-13-22)23-14-18-25(34-6)19-15-23/h12-19,21,27,31-32H,7-11,20H2,1-6H3
InChIKeyXPZWJFPJNNSXFD-UHFFFAOYSA-N
XLogP4.44
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 54.44
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-ethylhexyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate
CID 88978991
bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate
CID 57424016
ethyl (2R)-2,3-dihydroxy-2-(4-methoxyphenyl)propanoate
CID 121000481
2-ethylhexyl 3-hydroxy-2-(4-methoxyphenyl)propanoate
CID 66702251
2-ethylhexyl 3-(4-methoxyphenyl)-2-methylpropanoate
CID 163607999
ethyl 2-(butan-2-ylamino)-2-(4-methoxyphenyl)propanoate
CID 61025459
ethyl 2-(4-methoxyphenyl)-2-(propylamino)propanoate
CID 60797164
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 2-amino-2-(4-methoxyphenyl)butanoate
CID 5027941
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946

Frequently Asked Questions

What is the IUPAC name of 2-ethylpentyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate?
The IUPAC name of 2-ethylpentyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate (CID 123380464) is 2-ethylpentyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate.
What is the SMILES notation for 2-ethylpentyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate?
The canonical SMILES for 2-ethylpentyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate is CCCC(CC)COC(=O)C(O)(C(OCC)OCC)C(O)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 2-ethylpentyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate?
The InChIKey is XPZWJFPJNNSXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O8/c1-7-11-21(8-2)20-37-26(30)29(32,27(35-9-3)36-10-4)28(31,22-12-16-24(33-5)17-13-22)23-14-18-25(34-6)19-15-23/h12-19,21,27,31-32H,7-11,20H2,1-6H3.
What are the key properties of 2-ethylpentyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate?
2-ethylpentyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate has a molecular weight of 518.65 g/mol, XLogP of 4.44, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpentyl 2-(diethoxymethyl)-2,3-dihydroxy-3,3-bis(4-methoxyphenyl)propanoate is sourced from PubChem (CID 123380464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).