3,4-dihydroxy-3-propan-2-ylheptanoic acid

C10H20O4 — CID 91443573

IUPAC3,4-dihydroxy-3-propan-2-ylheptanoic acid
SMILESCCCC(O)C(O)(CC(=O)O)C(C)C
InChIInChI=1S/C10H20O4/c1-4-5-8(11)10(14,7(2)3)6-9(12)13/h7-8,11,14H,4-6H2,1-3H3,(H,12,13)
InChIKeyXDCYWOTWLRALOF-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.01
Rot. Bonds6

About 3,4-dihydroxy-3-propan-2-ylheptanoic acid

3,4-dihydroxy-3-propan-2-ylheptanoic acid (PubChem CID 91443573) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3,4-dihydroxy-3-propan-2-ylheptanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-3-propan-2-ylheptanoic acid
PubChem CID91443573
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name3,4-dihydroxy-3-propan-2-ylheptanoic acid
SMILESCCCC(O)C(O)(CC(=O)O)C(C)C
InChIInChI=1S/C10H20O4/c1-4-5-8(11)10(14,7(2)3)6-9(12)13/h7-8,11,14H,4-6H2,1-3H3,(H,12,13)
InChIKeyXDCYWOTWLRALOF-UHFFFAOYSA-N
XLogP1.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-3-methyl-2-propan-2-ylhexanoic acid
CID 79303936
2-hydroxypentane-1,1,1-tricarboxylic acid
CID 175083274
(3S)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380205
(3R)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380206
butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid)
CID 174211945
3-methyl-3-(pentan-2-ylamino)butanoic acid
CID 107886489
(2S)-2-amino-3-hydroxy-2-methylhexanoic acid
CID 45086731
3-hydroxy-4,4-dimethyl-3-propan-2-ylpentanoic acid
CID 83697497
(2R)-pentan-2-ol
CID 7014876
2-acetyloxy-2-ethyl-3-hydroxyhexanoic acid
CID 57151238
(3R)-2,2-dimethylhexan-3-ol
CID 7004855
butane-1,1-diol;carbonic acid
CID 88634618

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-3-propan-2-ylheptanoic acid?
The IUPAC name of 3,4-dihydroxy-3-propan-2-ylheptanoic acid (CID 91443573) is 3,4-dihydroxy-3-propan-2-ylheptanoic acid.
What is the SMILES notation for 3,4-dihydroxy-3-propan-2-ylheptanoic acid?
The canonical SMILES for 3,4-dihydroxy-3-propan-2-ylheptanoic acid is CCCC(O)C(O)(CC(=O)O)C(C)C.
What is the InChIKey of 3,4-dihydroxy-3-propan-2-ylheptanoic acid?
The InChIKey is XDCYWOTWLRALOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4/c1-4-5-8(11)10(14,7(2)3)6-9(12)13/h7-8,11,14H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 3,4-dihydroxy-3-propan-2-ylheptanoic acid?
3,4-dihydroxy-3-propan-2-ylheptanoic acid has a molecular weight of 204.27 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-3-propan-2-ylheptanoic acid is sourced from PubChem (CID 91443573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).