(2S,4R,5S)-4,5-dihydroxy-7-methyl-2-propan-2-yloctanoic acid

C12H24O4 — CID 56615192

IUPAC(2S,4R,5S)-4,5-dihydroxy-7-methyl-2-propan-2-yloctanoic acid
SMILESCC(C)C[C@H](O)[C@H](O)C[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H24O4/c1-7(2)5-10(13)11(14)6-9(8(3)4)12(15)16/h7-11,13-14H,5-6H2,1-4H3,(H,15,16)/t9-,10-,11+/m0/s1
InChIKeySVAHMNZWTNLOPZ-GARJFASQSA-N
MW232.32 g/mol
LogP1.50
Rot. Bonds7

About (2S,4R,5S)-4,5-dihydroxy-7-methyl-2-propan-2-yloctanoic acid

(2S,4R,5S)-4,5-dihydroxy-7-methyl-2-propan-2-yloctanoic acid (PubChem CID 56615192) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is (2S,4R,5S)-4,5-dihydroxy-7-methyl-2-propan-2-yloctanoic acid.

Molecular Properties

Compound Name(2S,4R,5S)-4,5-dihydroxy-7-methyl-2-propan-2-yloctanoic acid
PubChem CID56615192
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name(2S,4R,5S)-4,5-dihydroxy-7-methyl-2-propan-2-yloctanoic acid
SMILESCC(C)C[C@H](O)[C@H](O)C[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H24O4/c1-7(2)5-10(13)11(14)6-9(8(3)4)12(15)16/h7-11,13-14H,5-6H2,1-4H3,(H,15,16)/t9-,10-,11+/m0/s1
InChIKeySVAHMNZWTNLOPZ-GARJFASQSA-N
XLogP1.50
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4,5-dihydroxy-7-methyl-2-propan-2-yloctanoic acid?
The IUPAC name of (2S,4R,5S)-4,5-dihydroxy-7-methyl-2-propan-2-yloctanoic acid (CID 56615192) is (2S,4R,5S)-4,5-dihydroxy-7-methyl-2-propan-2-yloctanoic acid.
What is the SMILES notation for (2S,4R,5S)-4,5-dihydroxy-7-methyl-2-propan-2-yloctanoic acid?
The canonical SMILES for (2S,4R,5S)-4,5-dihydroxy-7-methyl-2-propan-2-yloctanoic acid is CC(C)C[C@H](O)[C@H](O)C[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S,4R,5S)-4,5-dihydroxy-7-methyl-2-propan-2-yloctanoic acid?
The InChIKey is SVAHMNZWTNLOPZ-GARJFASQSA-N. The full InChI is InChI=1S/C12H24O4/c1-7(2)5-10(13)11(14)6-9(8(3)4)12(15)16/h7-11,13-14H,5-6H2,1-4H3,(H,15,16)/t9-,10-,11+/m0/s1.
What are the key properties of (2S,4R,5S)-4,5-dihydroxy-7-methyl-2-propan-2-yloctanoic acid?
(2S,4R,5S)-4,5-dihydroxy-7-methyl-2-propan-2-yloctanoic acid has a molecular weight of 232.32 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-4,5-dihydroxy-7-methyl-2-propan-2-yloctanoic acid is sourced from PubChem (CID 56615192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).