5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol

C14H22O6 — CID 155455009

IUPAC5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol
SMILESCc1ccc(OC(O)C(O)C(O)C(O)C(C)CO)cc1
InChIInChI=1S/C14H22O6/c1-8-3-5-10(6-4-8)20-14(19)13(18)12(17)11(16)9(2)7-15/h3-6,9,11-19H,7H2,1-2H3
InChIKeyWKBQMJYWALARPM-UHFFFAOYSA-N
MW286.32 g/mol
LogP-0.60
Rot. Bonds7

About 5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol

5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol (PubChem CID 155455009) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol.

Molecular Properties

Compound Name5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol
PubChem CID155455009
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol
SMILESCc1ccc(OC(O)C(O)C(O)C(O)C(C)CO)cc1
InChIInChI=1S/C14H22O6/c1-8-3-5-10(6-4-8)20-14(19)13(18)12(17)11(16)9(2)7-15/h3-6,9,11-19H,7H2,1-2H3
InChIKeyWKBQMJYWALARPM-UHFFFAOYSA-N
XLogP-0.60
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-phenoxypentane-1,3,5-triol
CID 146305712
2,3-bis(4-methylphenoxy)propan-1-ol
CID 3031029
5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol
CID 155455072
4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol
CID 146505219
N-(1-hydroxypropan-2-yl)-2-(4-methylphenoxy)propanamide
CID 43419032
[4-[(2R)-2-(4-methylphenoxy)propyl]phenyl]methanol
CID 124567142
1-[4-(N-[4-(1-hydroxyethoxy)phenyl]-4-methylanilino)phenoxy]ethanol
CID 71095103
(1R,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methylpropane-1,3-diol
CID 11000963
1-(1-methoxypropan-2-yloxy)-4-methylbenzene
CID 64765827
1-[4-(difluoromethoxy)phenyl]-2-(4-methylphenyl)ethanol
CID 63017905
N,N-dimethyl-2-(4-methylphenoxy)propan-1-amine
CID 89477371
ethane;2-(4-propan-2-ylphenoxy)propan-1-ol
CID 144970889

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol?
The IUPAC name of 5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol (CID 155455009) is 5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol.
What is the SMILES notation for 5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol?
The canonical SMILES for 5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol is Cc1ccc(OC(O)C(O)C(O)C(O)C(C)CO)cc1.
What is the InChIKey of 5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol?
The InChIKey is WKBQMJYWALARPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-8-3-5-10(6-4-8)20-14(19)13(18)12(17)11(16)9(2)7-15/h3-6,9,11-19H,7H2,1-2H3.
What are the key properties of 5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol?
5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol has a molecular weight of 286.32 g/mol, XLogP of -0.60, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol is sourced from PubChem (CID 155455009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).