2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid

C20H38O5 — CID 174900776

IUPAC2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid
SMILESCCCCCCCCCCCC(=O)C(C(=O)O)C(O)(O)CCCCC
InChIInChI=1S/C20H38O5/c1-3-5-7-8-9-10-11-12-13-15-17(21)18(19(22)23)20(24,25)16-14-6-4-2/h18,24-25H,3-16H2,1-2H3,(H,22,23)
InChIKeyCRPYWXTWTWMIBJ-UHFFFAOYSA-N
MW358.52 g/mol
LogP4.44
Rot. Bonds17

About 2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid

2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid (PubChem CID 174900776) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is 2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid.

Molecular Properties

Compound Name2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid
PubChem CID174900776
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid
SMILESCCCCCCCCCCCC(=O)C(C(=O)O)C(O)(O)CCCCC
InChIInChI=1S/C20H38O5/c1-3-5-7-8-9-10-11-12-13-15-17(21)18(19(22)23)20(24,25)16-14-6-4-2/h18,24-25H,3-16H2,1-2H3,(H,22,23)
InChIKeyCRPYWXTWTWMIBJ-UHFFFAOYSA-N
XLogP4.44
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-amino-1-sulfanylethyl)-3-oxoicosanoic acid
CID 57134143
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
2-ethyl-3-oxoicosanoic acid
CID 57213641
2-hydroxy-3-oxooctadecanoic acid
CID 21118454
bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium
CID 156637967
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496
(1-amino-1-hydroxy-3-oxo-2-tetradecanoylhexadecyl)-oxido-oxophosphanium
CID 144829713

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid?
The IUPAC name of 2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid (CID 174900776) is 2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid.
What is the SMILES notation for 2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid?
The canonical SMILES for 2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid is CCCCCCCCCCCC(=O)C(C(=O)O)C(O)(O)CCCCC.
What is the InChIKey of 2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid?
The InChIKey is CRPYWXTWTWMIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-3-5-7-8-9-10-11-12-13-15-17(21)18(19(22)23)20(24,25)16-14-6-4-2/h18,24-25H,3-16H2,1-2H3,(H,22,23).
What are the key properties of 2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid?
2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid has a molecular weight of 358.52 g/mol, XLogP of 4.44, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid is sourced from PubChem (CID 174900776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).