4-methylhexane-1,2,3,5,6-pentol

C21H48O15 — CID 157441175

IUPAC4-methylhexane-1,2,3,5,6-pentol
SMILESCC(C(O)CO)C(O)C(O)CO.CC(C(O)CO)C(O)C(O)CO.CC(C(O)CO)C(O)C(O)CO
InChIInChI=1S/3C7H16O5/c3*1-4(5(10)2-8)7(12)6(11)3-9/h3*4-12H,2-3H2,1H3
InChIKeyBRRPYLYXXNHUFG-UHFFFAOYSA-N
MW540.60 g/mol
LogP-6.93
Rot. Bonds15

About 4-methylhexane-1,2,3,5,6-pentol

4-methylhexane-1,2,3,5,6-pentol (PubChem CID 157441175) has the molecular formula C21H48O15 and a molecular weight of 540.60 g/mol. Its IUPAC name is 4-methylhexane-1,2,3,5,6-pentol.

Molecular Properties

Compound Name4-methylhexane-1,2,3,5,6-pentol
PubChem CID157441175
Molecular FormulaC21H48O15
Molecular Weight540.60 g/mol
Exact Mass540.30
IUPAC Name4-methylhexane-1,2,3,5,6-pentol
SMILESCC(C(O)CO)C(O)C(O)CO.CC(C(O)CO)C(O)C(O)CO.CC(C(O)CO)C(O)C(O)CO
InChIInChI=1S/3C7H16O5/c3*1-4(5(10)2-8)7(12)6(11)3-9/h3*4-12H,2-3H2,1H3
InChIKeyBRRPYLYXXNHUFG-UHFFFAOYSA-N
XLogP-6.93
TPSA303.45 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 5-6.93
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

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Related Compounds

3,5-dimethylhexane-1,2,4,6-tetrol
CID 14758507
(2R,3S,4R,5R)-4-methyl-6-(methylamino)hexane-1,2,3,5-tetrol
CID 159142928
CID 87266813
CID 87266813
(3R,4R)-pentane-1,2,3,4-tetrol
CID 89370817
(2R,3S,4R,6R)-7-amino-5-methylheptane-1,2,3,4,6-pentol
CID 155375199
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
(2R,3R,4R,5S)-7,7-dimethyloctane-1,2,3,4,5-pentol;(2R,3S,4S)-2,6,6-trimethylheptane-1,3,4-triol;(2S,3R,4S,5R)-3,7,7-trimethyloctane-1,2,4,5-tetrol
CID 159414680
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
3,4-dimethylpentane-1,2,5-triol
CID 91805402

Frequently Asked Questions

What is the IUPAC name of 4-methylhexane-1,2,3,5,6-pentol?
The IUPAC name of 4-methylhexane-1,2,3,5,6-pentol (CID 157441175) is 4-methylhexane-1,2,3,5,6-pentol.
What is the SMILES notation for 4-methylhexane-1,2,3,5,6-pentol?
The canonical SMILES for 4-methylhexane-1,2,3,5,6-pentol is CC(C(O)CO)C(O)C(O)CO.CC(C(O)CO)C(O)C(O)CO.CC(C(O)CO)C(O)C(O)CO.
What is the InChIKey of 4-methylhexane-1,2,3,5,6-pentol?
The InChIKey is BRRPYLYXXNHUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H16O5/c3*1-4(5(10)2-8)7(12)6(11)3-9/h3*4-12H,2-3H2,1H3.
What are the key properties of 4-methylhexane-1,2,3,5,6-pentol?
4-methylhexane-1,2,3,5,6-pentol has a molecular weight of 540.60 g/mol, XLogP of -6.93, 15 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhexane-1,2,3,5,6-pentol is sourced from PubChem (CID 157441175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).