2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid

C14H31O11P — CID 175553012

IUPAC2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid
SMILESCCCCC(CC)CO.O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C8H18O.C6H13O10P/c1-3-5-6-8(4-2)7-9;7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h8-9H,3-7H2,1-2H3;2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)
InChIKeySZFJFCWPSQMFNO-UHFFFAOYSA-N
MW406.37 g/mol
LogP-1.18
Rot. Bonds12

About 2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid

2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid (PubChem CID 175553012) has the molecular formula C14H31O11P and a molecular weight of 406.37 g/mol. Its IUPAC name is 2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid.

Molecular Properties

Compound Name2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid
PubChem CID175553012
Molecular FormulaC14H31O11P
Molecular Weight406.37 g/mol
Exact Mass406.16
IUPAC Name2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid
SMILESCCCCC(CC)CO.O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C8H18O.C6H13O10P/c1-3-5-6-8(4-2)7-9;7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h8-9H,3-7H2,1-2H3;2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)
InChIKeySZFJFCWPSQMFNO-UHFFFAOYSA-N
XLogP-1.18
TPSA205.21 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.37
LogP ≤ 5-1.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
CID 87184341
CID 87184341
CID 131883274
CID 131883274
2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175010612
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate
CID 132606689
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
[(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-(pentanoylamino)hexyl] dihydrogen phosphate
CID 504709
2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174944644
(6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175056862
butanedioic acid;2-ethylhexan-1-ol
CID 159770263

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid?
The IUPAC name of 2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid (CID 175553012) is 2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid.
What is the SMILES notation for 2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid?
The canonical SMILES for 2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid is CCCCC(CC)CO.O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O.
What is the InChIKey of 2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid?
The InChIKey is SZFJFCWPSQMFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C6H13O10P/c1-3-5-6-8(4-2)7-9;7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h8-9H,3-7H2,1-2H3;2-5,7-10H,1H2,(H,11,12)(H2,13,14,15).
What are the key properties of 2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid?
2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid has a molecular weight of 406.37 g/mol, XLogP of -1.18, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexan-1-ol;2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid is sourced from PubChem (CID 175553012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).