3-ethoxycarbonyl-2,3-dihydroxy-2-propylhexanoic acid

C12H22O6 — CID 174855975

IUPAC3-ethoxycarbonyl-2,3-dihydroxy-2-propylhexanoic acid
SMILESCCCC(O)(C(=O)O)C(O)(CCC)C(=O)OCC
InChIInChI=1S/C12H22O6/c1-4-7-11(16,9(13)14)12(17,8-5-2)10(15)18-6-3/h16-17H,4-8H2,1-3H3,(H,13,14)
InChIKeyZCRBAKNRYDGJHY-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.70
Rot. Bonds8

About 3-ethoxycarbonyl-2,3-dihydroxy-2-propylhexanoic acid

3-ethoxycarbonyl-2,3-dihydroxy-2-propylhexanoic acid (PubChem CID 174855975) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-ethoxycarbonyl-2,3-dihydroxy-2-propylhexanoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-2,3-dihydroxy-2-propylhexanoic acid
PubChem CID174855975
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name3-ethoxycarbonyl-2,3-dihydroxy-2-propylhexanoic acid
SMILESCCCC(O)(C(=O)O)C(O)(CCC)C(=O)OCC
InChIInChI=1S/C12H22O6/c1-4-7-11(16,9(13)14)12(17,8-5-2)10(15)18-6-3/h16-17H,4-8H2,1-3H3,(H,13,14)
InChIKeyZCRBAKNRYDGJHY-UHFFFAOYSA-N
XLogP0.70
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-fluoro-2-methylpentanoate
CID 157367290
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
CID 103974106
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515
2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid
CID 103974066
2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
CID 103974178
2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-2,3-dihydroxy-2-propylhexanoic acid?
The IUPAC name of 3-ethoxycarbonyl-2,3-dihydroxy-2-propylhexanoic acid (CID 174855975) is 3-ethoxycarbonyl-2,3-dihydroxy-2-propylhexanoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-2,3-dihydroxy-2-propylhexanoic acid?
The canonical SMILES for 3-ethoxycarbonyl-2,3-dihydroxy-2-propylhexanoic acid is CCCC(O)(C(=O)O)C(O)(CCC)C(=O)OCC.
What is the InChIKey of 3-ethoxycarbonyl-2,3-dihydroxy-2-propylhexanoic acid?
The InChIKey is ZCRBAKNRYDGJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-4-7-11(16,9(13)14)12(17,8-5-2)10(15)18-6-3/h16-17H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 3-ethoxycarbonyl-2,3-dihydroxy-2-propylhexanoic acid?
3-ethoxycarbonyl-2,3-dihydroxy-2-propylhexanoic acid has a molecular weight of 262.30 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-2,3-dihydroxy-2-propylhexanoic acid is sourced from PubChem (CID 174855975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).