2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid

C16H30O5 — CID 22274740

IUPAC2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid
SMILESCC(C)CCCC(C(=O)O)C(O)(CCCC(C)C)C(=O)O
InChIInChI=1S/C16H30O5/c1-11(2)7-5-9-13(14(17)18)16(21,15(19)20)10-6-8-12(3)4/h11-13,21H,5-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyUMADSUMZHVLXOZ-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.16
Rot. Bonds11

About 2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid

2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid (PubChem CID 22274740) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid
PubChem CID22274740
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid
SMILESCC(C)CCCC(C(=O)O)C(O)(CCCC(C)C)C(=O)O
InChIInChI=1S/C16H30O5/c1-11(2)7-5-9-13(14(17)18)16(21,15(19)20)10-6-8-12(3)4/h11-13,21H,5-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyUMADSUMZHVLXOZ-UHFFFAOYSA-N
XLogP3.16
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dibutyl-2-hydroxybutanedioic acid
CID 18463835
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
CID 151671490
3-hydroxy-3,6-dimethyl-2-propylheptanoic acid
CID 83042761
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2-hydroxy-2-propan-2-ylhexanoic acid
CID 22743973
2-chloro-6-methylheptanoic acid
CID 163210287
2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid
CID 171342773
2-(3-amino-3-oxopropyl)-3-hydroxy-6,10,14-trimethyl-3-phosphorosopentadecanoic acid
CID 87740145
2-hydroxy-3,5-dimethyl-2-propylhexanoic acid
CID 83051268
2-hydroxy-2-propan-2-yloctadecanoic acid
CID 88541048

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid?
The IUPAC name of 2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid (CID 22274740) is 2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid.
What is the SMILES notation for 2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid?
The canonical SMILES for 2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid is CC(C)CCCC(C(=O)O)C(O)(CCCC(C)C)C(=O)O.
What is the InChIKey of 2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid?
The InChIKey is UMADSUMZHVLXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-11(2)7-5-9-13(14(17)18)16(21,15(19)20)10-6-8-12(3)4/h11-13,21H,5-10H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid?
2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid has a molecular weight of 302.41 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid is sourced from PubChem (CID 22274740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).