(3S)-3-propan-2-ylhexanedioic acid

C9H16O4 — CID 71391350

IUPAC(3S)-3-propan-2-ylhexanedioic acid
SMILESCC(C)C(CCC(=O)O)CC(=O)O
InChIInChI=1S/C9H16O4/c1-6(2)7(5-9(12)13)3-4-8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyKTSZEWSMMVWJJL-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.60
Rot. Bonds6

About (3S)-3-propan-2-ylhexanedioic acid

(3S)-3-propan-2-ylhexanedioic acid (PubChem CID 71391350) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (3S)-3-propan-2-ylhexanedioic acid.

Molecular Properties

Compound Name(3S)-3-propan-2-ylhexanedioic acid
PubChem CID71391350
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(3S)-3-propan-2-ylhexanedioic acid
SMILESCC(C)C(CCC(=O)O)CC(=O)O
InChIInChI=1S/C9H16O4/c1-6(2)7(5-9(12)13)3-4-8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyKTSZEWSMMVWJJL-UHFFFAOYSA-N
XLogP1.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-bis(carboxymethyl)heptanedioic acid
CID 139673912
3-(carboxymethyl)-2-methylhexanedioic acid
CID 89099861
4-propan-2-yltridecanedioic acid
CID 89462397
4-(carboxymethyl)-3-phosphanylheptanedioic acid
CID 87413229
4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]-5-methylhexanoic acid
CID 64894994
4-fluoro-5-methylhexanoic acid
CID 83855194
3-methylhexanedioic acid;dihydrobromide
CID 172737269
(3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride
CID 169082097
3-(2-methylpropyl)hexanedioic acid
CID 141433845
2-methylpentanedioic acid;3-methylpentanedioic acid
CID 159942344
formic acid;3-methylhexanedioic acid
CID 91009352
magnesium;hydride;4-methylpentanoic acid
CID 174689724

Frequently Asked Questions

What is the IUPAC name of (3S)-3-propan-2-ylhexanedioic acid?
The IUPAC name of (3S)-3-propan-2-ylhexanedioic acid (CID 71391350) is (3S)-3-propan-2-ylhexanedioic acid.
What is the SMILES notation for (3S)-3-propan-2-ylhexanedioic acid?
The canonical SMILES for (3S)-3-propan-2-ylhexanedioic acid is CC(C)C(CCC(=O)O)CC(=O)O.
What is the InChIKey of (3S)-3-propan-2-ylhexanedioic acid?
The InChIKey is KTSZEWSMMVWJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(2)7(5-9(12)13)3-4-8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of (3S)-3-propan-2-ylhexanedioic acid?
(3S)-3-propan-2-ylhexanedioic acid has a molecular weight of 188.22 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-propan-2-ylhexanedioic acid is sourced from PubChem (CID 71391350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).