(2R,4S)-2,4-dimethylheptanedioic acid

C9H16O4 — CID 177439281

IUPAC(2R,4S)-2,4-dimethylheptanedioic acid
SMILESC[C@@H](CCC(=O)O)C[C@@H](C)C(=O)O
InChIInChI=1S/C9H16O4/c1-6(3-4-8(10)11)5-7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)/t6-,7+/m0/s1
InChIKeyTVWOTZQAXZHSLO-NKWVEPMBSA-N
MW188.22 g/mol
LogP1.60
Rot. Bonds6

About (2R,4S)-2,4-dimethylheptanedioic acid

(2R,4S)-2,4-dimethylheptanedioic acid (PubChem CID 177439281) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2R,4S)-2,4-dimethylheptanedioic acid.

Molecular Properties

Compound Name(2R,4S)-2,4-dimethylheptanedioic acid
PubChem CID177439281
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(2R,4S)-2,4-dimethylheptanedioic acid
SMILESC[C@@H](CCC(=O)O)C[C@@H](C)C(=O)O
InChIInChI=1S/C9H16O4/c1-6(3-4-8(10)11)5-7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)/t6-,7+/m0/s1
InChIKeyTVWOTZQAXZHSLO-NKWVEPMBSA-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

(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid
CID 91799587
calcium;hydride;2-methylpentanedioic acid
CID 173414295
2-methylpentanedioic acid;3-methylpentanedioic acid
CID 159942344
N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031
2,4-dimethyltetradecanoic acid
CID 5282697
3-methylhexanedioic acid;dihydrobromide
CID 172737269
(2R,4S,6S,8S)-2,4,6,8-tetramethyldecanoic acid
CID 163059027
2,4,6,8-tetramethyldecanoic acid
CID 5312348
(2S,4S,6R)-6-amino-2,4-dimethylheptanoic acid
CID 94036784
(2R,4R,6R,8R,10R)-2,4,6,8,10-pentamethyloctacosanoic acid
CID 52921748
(E)-2,4-dimethyloct-6-enoic acid
CID 155168823
2,4-dimethyl-6-phenylhexanoic acid
CID 174481116

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2,4-dimethylheptanedioic acid?
The IUPAC name of (2R,4S)-2,4-dimethylheptanedioic acid (CID 177439281) is (2R,4S)-2,4-dimethylheptanedioic acid.
What is the SMILES notation for (2R,4S)-2,4-dimethylheptanedioic acid?
The canonical SMILES for (2R,4S)-2,4-dimethylheptanedioic acid is C[C@@H](CCC(=O)O)C[C@@H](C)C(=O)O.
What is the InChIKey of (2R,4S)-2,4-dimethylheptanedioic acid?
The InChIKey is TVWOTZQAXZHSLO-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(3-4-8(10)11)5-7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)/t6-,7+/m0/s1.
What are the key properties of (2R,4S)-2,4-dimethylheptanedioic acid?
(2R,4S)-2,4-dimethylheptanedioic 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 (2R,4S)-2,4-dimethylheptanedioic acid is sourced from PubChem (CID 177439281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).