2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid

C12H23ClO9 — CID 174944644

IUPAC2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
SMILESCCCCC(Cl)C(=O)O.O=C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H11ClO2.C6H12O7/c1-2-3-4-5(7)6(8)9;7-1-2(8)3(9)4(10)5(11)6(12)13/h5H,2-4H2,1H3,(H,8,9);2-5,7-11H,1H2,(H,12,13)
InChIKeyAHIHJVOISMWKBJ-UHFFFAOYSA-N
MW346.76 g/mol
LogP-1.62
Rot. Bonds9

About 2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid

2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid (PubChem CID 174944644) has the molecular formula C12H23ClO9 and a molecular weight of 346.76 g/mol. Its IUPAC name is 2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid.

Molecular Properties

Compound Name2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
PubChem CID174944644
Molecular FormulaC12H23ClO9
Molecular Weight346.76 g/mol
Exact Mass346.10
IUPAC Name2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
SMILESCCCCC(Cl)C(=O)O.O=C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H11ClO2.C6H12O7/c1-2-3-4-5(7)6(8)9;7-1-2(8)3(9)4(10)5(11)6(12)13/h5H,2-4H2,1H3,(H,8,9);2-5,7-11H,1H2,(H,12,13)
InChIKeyAHIHJVOISMWKBJ-UHFFFAOYSA-N
XLogP-1.62
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.76
LogP ≤ 5-1.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-chlorohexanoic acid
CID 12732681
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)
CID 174325080
copper;bis((2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 14475284
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 175899129
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569
pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173246066
actinium;2,3,4,5,6-pentahydroxyhexanoic acid
CID 22966554
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118

Frequently Asked Questions

What is the IUPAC name of 2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid?
The IUPAC name of 2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid (CID 174944644) is 2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid.
What is the SMILES notation for 2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid?
The canonical SMILES for 2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid is CCCCC(Cl)C(=O)O.O=C(O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid?
The InChIKey is AHIHJVOISMWKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO2.C6H12O7/c1-2-3-4-5(7)6(8)9;7-1-2(8)3(9)4(10)5(11)6(12)13/h5H,2-4H2,1H3,(H,8,9);2-5,7-11H,1H2,(H,12,13).
What are the key properties of 2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid?
2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid has a molecular weight of 346.76 g/mol, XLogP of -1.62, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid is sourced from PubChem (CID 174944644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).