2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid

C18H24O7 — CID 57290804

IUPAC2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid
SMILESCCC(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(CC)c1ccccc1
InChIInChI=1S/C18H24O7/c1-3-13(12-8-6-5-7-9-12)14(4-2)25-16(21)11-18(24,17(22)23)10-15(19)20/h5-9,13-14,24H,3-4,10-11H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyNQADSCLNNLPHRW-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.18
Rot. Bonds10

About 2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid

2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid (PubChem CID 57290804) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is 2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid
PubChem CID57290804
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid
SMILESCCC(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(CC)c1ccccc1
InChIInChI=1S/C18H24O7/c1-3-13(12-8-6-5-7-9-12)14(4-2)25-16(21)11-18(24,17(22)23)10-15(19)20/h5-9,13-14,24H,3-4,10-11H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyNQADSCLNNLPHRW-UHFFFAOYSA-N
XLogP2.18
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid (CID 57290804) is 2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid is CCC(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(CC)c1ccccc1.
What is the InChIKey of 2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid?
The InChIKey is NQADSCLNNLPHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O7/c1-3-13(12-8-6-5-7-9-12)14(4-2)25-16(21)11-18(24,17(22)23)10-15(19)20/h5-9,13-14,24H,3-4,10-11H2,1-2H3,(H,19,20)(H,22,23).
What are the key properties of 2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid?
2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid has a molecular weight of 352.38 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-oxo-2-(4-phenylhexan-3-yloxy)ethyl]butanedioic acid is sourced from PubChem (CID 57290804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).