2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid

C16H28O7 — CID 22287958

IUPAC2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid
SMILESCC(C)CCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H28O7/c1-12(2)8-6-4-3-5-7-9-23-14(19)11-16(22,15(20)21)10-13(17)18/h12,22H,3-11H2,1-2H3,(H,17,18)(H,20,21)
InChIKeyBYZJEUMAMGGQNP-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.21
Rot. Bonds13

About 2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid

2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid (PubChem CID 22287958) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid
PubChem CID22287958
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid
SMILESCC(C)CCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H28O7/c1-12(2)8-6-4-3-5-7-9-23-14(19)11-16(22,15(20)21)10-13(17)18/h12,22H,3-11H2,1-2H3,(H,17,18)(H,20,21)
InChIKeyBYZJEUMAMGGQNP-UHFFFAOYSA-N
XLogP2.21
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid (CID 22287958) is 2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid is CC(C)CCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid?
The InChIKey is BYZJEUMAMGGQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O7/c1-12(2)8-6-4-3-5-7-9-23-14(19)11-16(22,15(20)21)10-13(17)18/h12,22H,3-11H2,1-2H3,(H,17,18)(H,20,21).
What are the key properties of 2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid?
2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid has a molecular weight of 332.39 g/mol, XLogP of 2.21, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-(8-methylnonoxy)-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 22287958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).