3-(2-methylpropyl)hexanedioic acid

C10H18O4 — CID 141433845

IUPAC3-(2-methylpropyl)hexanedioic acid
SMILESCC(C)CC(CCC(=O)O)CC(=O)O
InChIInChI=1S/C10H18O4/c1-7(2)5-8(6-10(13)14)3-4-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyCEZFGYROGYMUHG-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.99
Rot. Bonds7

About 3-(2-methylpropyl)hexanedioic acid

3-(2-methylpropyl)hexanedioic acid (PubChem CID 141433845) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-(2-methylpropyl)hexanedioic acid.

Molecular Properties

Compound Name3-(2-methylpropyl)hexanedioic acid
PubChem CID141433845
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3-(2-methylpropyl)hexanedioic acid
SMILESCC(C)CC(CCC(=O)O)CC(=O)O
InChIInChI=1S/C10H18O4/c1-7(2)5-8(6-10(13)14)3-4-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyCEZFGYROGYMUHG-UHFFFAOYSA-N
XLogP1.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2-diaminoethyl)hexanedioic acid
CID 91120967
3-ethylhexanedioic acid
CID 18477236
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
(3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid
CID 161158229
sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 173084628
potassium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 172995124
3-(2-aminoethyl)hexanedioic acid
CID 141064631
3-methylhexanedioic acid;dihydrobromide
CID 172737269
(4R)-4-amino-6-methylheptanoic acid;hydrochloride
CID 46218148
(3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid
CID 87556068
(2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid
CID 155538994
magnesium;hydride;4-methylpentanoic acid
CID 174689724

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)hexanedioic acid?
The IUPAC name of 3-(2-methylpropyl)hexanedioic acid (CID 141433845) is 3-(2-methylpropyl)hexanedioic acid.
What is the SMILES notation for 3-(2-methylpropyl)hexanedioic acid?
The canonical SMILES for 3-(2-methylpropyl)hexanedioic acid is CC(C)CC(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-(2-methylpropyl)hexanedioic acid?
The InChIKey is CEZFGYROGYMUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(2)5-8(6-10(13)14)3-4-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-(2-methylpropyl)hexanedioic acid?
3-(2-methylpropyl)hexanedioic acid has a molecular weight of 202.25 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)hexanedioic acid is sourced from PubChem (CID 141433845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).