3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid

C11H20O7 — CID 90364715

IUPAC3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid
SMILESCC(O)CC(CC(O)C(O)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C11H20O7/c1-5(12)3-7(11(17)18)4-8(13)9(14)6(2)10(15)16/h5-9,12-14H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHBYPMVOUUKWLGF-UHFFFAOYSA-N
MW264.27 g/mol
LogP-0.71
Rot. Bonds8

About 3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid

3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid (PubChem CID 90364715) has the molecular formula C11H20O7 and a molecular weight of 264.27 g/mol. Its IUPAC name is 3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid.

Molecular Properties

Compound Name3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid
PubChem CID90364715
Molecular FormulaC11H20O7
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid
SMILESCC(O)CC(CC(O)C(O)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C11H20O7/c1-5(12)3-7(11(17)18)4-8(13)9(14)6(2)10(15)16/h5-9,12-14H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHBYPMVOUUKWLGF-UHFFFAOYSA-N
XLogP-0.71
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 5-0.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-4-hydroxypentanoic acid
CID 104680935
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
(2S,3R,4S,5R)-4-ethyl-3,5-dihydroxy-2-methylheptanoic acid
CID 54168213
3-hydroxy-2,4,6-trimethyloctanoic acid
CID 14753157
4-ethyl-3,5-dihydroxy-2-methylhexanoic acid
CID 23094284
2-amino-4-hydroxypentanoic acid
CID 14021586
ethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid
CID 159151997
3,9-dihydroxy-2-methyldecanoic acid
CID 18709867
(3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid
CID 87960704
5-hydroxy-3-(hydroxymethyl)hexan-2-one
CID 123693879
2-amino-4-hydroxypentanoic acid;ethane
CID 143364485
carbanide;bis(pentane-2,4-diol);titanium(2+)
CID 58114426

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid?
The IUPAC name of 3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid (CID 90364715) is 3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid.
What is the SMILES notation for 3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid?
The canonical SMILES for 3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid is CC(O)CC(CC(O)C(O)C(C)C(=O)O)C(=O)O.
What is the InChIKey of 3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid?
The InChIKey is HBYPMVOUUKWLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O7/c1-5(12)3-7(11(17)18)4-8(13)9(14)6(2)10(15)16/h5-9,12-14H,3-4H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid?
3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid has a molecular weight of 264.27 g/mol, XLogP of -0.71, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-6-(2-hydroxypropyl)-2-methylheptanedioic acid is sourced from PubChem (CID 90364715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).