2-(5-methylhexyl)butanedioic acid

C11H20O4 — CID 174966499

IUPAC2-(5-methylhexyl)butanedioic acid
SMILESCC(C)CCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H20O4/c1-8(2)5-3-4-6-9(11(14)15)7-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyNTLLCJLTSHMTTE-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.38
Rot. Bonds8

About 2-(5-methylhexyl)butanedioic acid

2-(5-methylhexyl)butanedioic acid (PubChem CID 174966499) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(5-methylhexyl)butanedioic acid.

Molecular Properties

Compound Name2-(5-methylhexyl)butanedioic acid
PubChem CID174966499
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-(5-methylhexyl)butanedioic acid
SMILESCC(C)CCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H20O4/c1-8(2)5-3-4-6-9(11(14)15)7-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyNTLLCJLTSHMTTE-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
2,8-bis(6-methylheptyl)decanedioic acid
CID 57162444
2,7-bis(11-methyldodecyl)octanedioic acid
CID 175152191
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
CID 87764035
CID 87764035
2-(7-methylpentadecyl)butanedioic acid
CID 141435269
heptane-1,2,7-tricarboxylic acid
CID 86256210
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
hexane-1,2,5-tricarboxylic acid
CID 14251275
2-butyl-18-methylnonadecanoic acid
CID 22376972

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexyl)butanedioic acid?
The IUPAC name of 2-(5-methylhexyl)butanedioic acid (CID 174966499) is 2-(5-methylhexyl)butanedioic acid.
What is the SMILES notation for 2-(5-methylhexyl)butanedioic acid?
The canonical SMILES for 2-(5-methylhexyl)butanedioic acid is CC(C)CCCCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(5-methylhexyl)butanedioic acid?
The InChIKey is NTLLCJLTSHMTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-8(2)5-3-4-6-9(11(14)15)7-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(5-methylhexyl)butanedioic acid?
2-(5-methylhexyl)butanedioic acid has a molecular weight of 216.28 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexyl)butanedioic acid is sourced from PubChem (CID 174966499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).