2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid

C14H18O7 — CID 146282837

IUPAC2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid
SMILESCOC(CO)COC(Cc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C14H18O7/c1-20-11(8-15)9-21-14(12(16)17,13(18)19)7-10-5-3-2-4-6-10/h2-6,11,15H,7-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyKGSREFJZWHTWBQ-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.16
Rot. Bonds9

About 2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid

2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid (PubChem CID 146282837) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid.

Molecular Properties

Compound Name2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid
PubChem CID146282837
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid
SMILESCOC(CO)COC(Cc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C14H18O7/c1-20-11(8-15)9-21-14(12(16)17,13(18)19)7-10-5-3-2-4-6-10/h2-6,11,15H,7-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyKGSREFJZWHTWBQ-UHFFFAOYSA-N
XLogP0.16
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methoxy-3-phenylpropan-1-ol
CID 12696531
7,8-dihydroxy-4-methoxy-1-phenyloctan-2-one
CID 10999984
2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one
CID 162233546
2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid
CID 134344561
(3Z)-2-benzyl-3-hydrazinyl-3-hydrazinylidene-2-methoxypropanoic acid;ethane
CID 153379167
2-(2-methoxyethoxy)-2-methyl-3-phenylpropanoic acid
CID 114990567
2-methoxy-2-[(4-pyridin-2-ylphenyl)methyl]propanedioic acid
CID 135182415
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid
CID 146282656
phenyl 3-methoxy-4-phenylbutanoate
CID 174617956
2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 142389020
2-(3-hydroxypropoxy)-2-methyl-3-phenylpropanoic acid
CID 103377988

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid?
The IUPAC name of 2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid (CID 146282837) is 2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid.
What is the SMILES notation for 2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid?
The canonical SMILES for 2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid is COC(CO)COC(Cc1ccccc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid?
The InChIKey is KGSREFJZWHTWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-20-11(8-15)9-21-14(12(16)17,13(18)19)7-10-5-3-2-4-6-10/h2-6,11,15H,7-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid?
2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid has a molecular weight of 298.29 g/mol, XLogP of 0.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid is sourced from PubChem (CID 146282837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).