2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid

C12H24O7 — CID 161085077

IUPAC2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid
SMILESCCCCC(O)(O)C(=O)O.CCCCC(O)C(=O)O
InChIInChI=1S/C6H12O4.C6H12O3/c1-2-3-4-6(9,10)5(7)8;1-2-3-4-5(7)6(8)9/h9-10H,2-4H2,1H3,(H,7,8);5,7H,2-4H2,1H3,(H,8,9)
InChIKeyUGKAQWXVOGUKFC-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.56
Rot. Bonds8

About 2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid

2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid (PubChem CID 161085077) has the molecular formula C12H24O7 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid.

Molecular Properties

Compound Name2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid
PubChem CID161085077
Molecular FormulaC12H24O7
Molecular Weight280.32 g/mol
Exact Mass280.15
IUPAC Name2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid
SMILESCCCCC(O)(O)C(=O)O.CCCCC(O)C(=O)O
InChIInChI=1S/C6H12O4.C6H12O3/c1-2-3-4-6(9,10)5(7)8;1-2-3-4-5(7)6(8)9/h9-10H,2-4H2,1H3,(H,7,8);5,7H,2-4H2,1H3,(H,8,9)
InChIKeyUGKAQWXVOGUKFC-UHFFFAOYSA-N
XLogP0.56
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxyhexanoic acid
CID 6995511
carbonic acid;2-hydroxyhexanoic acid
CID 160541051
ethane;2-hydroxyhexanoic acid
CID 20976061
2-hydroxyheptanoic acid
CID 2750949
(2R)-2-hydroxydecanoic acid
CID 13144006
2-hydroxydecanoic acid
CID 161255514
2-hydroxytridecanoic acid
CID 5282901
2-hydroxyoctadecanoic acid
CID 87724091
2,3-dibutyl-2-hydroxybutanedioic acid
CID 18463835
2,2-dihydroxyoctadecanoic acid;zinc
CID 159899986
2-hydroxytetradecanoic acid;titanium
CID 174290276
sodium;hydride;2-hydroxynonanoic acid
CID 175073840

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid?
The IUPAC name of 2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid (CID 161085077) is 2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid.
What is the SMILES notation for 2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid?
The canonical SMILES for 2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid is CCCCC(O)(O)C(=O)O.CCCCC(O)C(=O)O.
What is the InChIKey of 2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid?
The InChIKey is UGKAQWXVOGUKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4.C6H12O3/c1-2-3-4-6(9,10)5(7)8;1-2-3-4-5(7)6(8)9/h9-10H,2-4H2,1H3,(H,7,8);5,7H,2-4H2,1H3,(H,8,9).
What are the key properties of 2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid?
2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.56, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyhexanoic acid;2-hydroxyhexanoic acid is sourced from PubChem (CID 161085077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).