4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid

C33H38O9 — CID 137359506

IUPAC4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid
SMILESCCC(COC(=O)COCc1ccccc1)(CC(OCc1ccccc1)C(=O)O)CC(OCc1ccccc1)C(=O)O
InChIInChI=1S/C33H38O9/c1-2-33(18-28(31(35)36)40-21-26-14-8-4-9-15-26,19-29(32(37)38)41-22-27-16-10-5-11-17-27)24-42-30(34)23-39-20-25-12-6-3-7-13-25/h3-17,28-29H,2,18-24H2,1H3,(H,35,36)(H,37,38)
InChIKeyXZAGZTIVANTKBZ-UHFFFAOYSA-N
MW578.66 g/mol
LogP5.26
Rot. Bonds19

About 4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid

4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid (PubChem CID 137359506) has the molecular formula C33H38O9 and a molecular weight of 578.66 g/mol. Its IUPAC name is 4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid.

Molecular Properties

Compound Name4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid
PubChem CID137359506
Molecular FormulaC33H38O9
Molecular Weight578.66 g/mol
Exact Mass578.25
IUPAC Name4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid
SMILESCCC(COC(=O)COCc1ccccc1)(CC(OCc1ccccc1)C(=O)O)CC(OCc1ccccc1)C(=O)O
InChIInChI=1S/C33H38O9/c1-2-33(18-28(31(35)36)40-21-26-14-8-4-9-15-26,19-29(32(37)38)41-22-27-16-10-5-11-17-27)24-42-30(34)23-39-20-25-12-6-3-7-13-25/h3-17,28-29H,2,18-24H2,1H3,(H,35,36)(H,37,38)
InChIKeyXZAGZTIVANTKBZ-UHFFFAOYSA-N
XLogP5.26
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid with MolForge

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Related Compounds

2-phenylmethoxybutanoic acid
CID 11816388
[(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate
CID 70649765
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
5,5-dimethylhexyl 2-phenylmethoxyacetate
CID 138647452
(2S)-4-methyl-2-phenylmethoxypentanamide
CID 141033880
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
5-hydroxy-2-phenylmethoxyoctadecanoic acid
CID 101300015
bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate
CID 168835403
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid
CID 175175859
diethyl 3-phenylmethoxypentanedioate
CID 73212048

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid?
The IUPAC name of 4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid (CID 137359506) is 4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid.
What is the SMILES notation for 4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid?
The canonical SMILES for 4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid is CCC(COC(=O)COCc1ccccc1)(CC(OCc1ccccc1)C(=O)O)CC(OCc1ccccc1)C(=O)O.
What is the InChIKey of 4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid?
The InChIKey is XZAGZTIVANTKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O9/c1-2-33(18-28(31(35)36)40-21-26-14-8-4-9-15-26,19-29(32(37)38)41-22-27-16-10-5-11-17-27)24-42-30(34)23-39-20-25-12-6-3-7-13-25/h3-17,28-29H,2,18-24H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid?
4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid has a molecular weight of 578.66 g/mol, XLogP of 5.26, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,6-bis(phenylmethoxy)-4-[(2-phenylmethoxyacetyl)oxymethyl]heptanedioic acid is sourced from PubChem (CID 137359506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).