2-methyl-4-phenylmethoxyhexane-1,3,5-triol

C14H22O4 — CID 123316682

IUPAC2-methyl-4-phenylmethoxyhexane-1,3,5-triol
SMILESCC(O)C(OCc1ccccc1)C(O)C(C)CO
InChIInChI=1S/C14H22O4/c1-10(8-15)13(17)14(11(2)16)18-9-12-6-4-3-5-7-12/h3-7,10-11,13-17H,8-9H2,1-2H3
InChIKeyLVBTZUVWBVIDHH-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.94
Rot. Bonds7

About 2-methyl-4-phenylmethoxyhexane-1,3,5-triol

2-methyl-4-phenylmethoxyhexane-1,3,5-triol (PubChem CID 123316682) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-methyl-4-phenylmethoxyhexane-1,3,5-triol.

Molecular Properties

Compound Name2-methyl-4-phenylmethoxyhexane-1,3,5-triol
PubChem CID123316682
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-methyl-4-phenylmethoxyhexane-1,3,5-triol
SMILESCC(O)C(OCc1ccccc1)C(O)C(C)CO
InChIInChI=1S/C14H22O4/c1-10(8-15)13(17)14(11(2)16)18-9-12-6-4-3-5-7-12/h3-7,10-11,13-17H,8-9H2,1-2H3
InChIKeyLVBTZUVWBVIDHH-UHFFFAOYSA-N
XLogP0.94
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
1-phenylmethoxyethanol;propane-1,2,3-triol
CID 157415371
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
6-phenylmethoxyheptane-1,2,3,4,5-pentol
CID 174419324
1-bromo-1-phenylmethoxypropan-2-ol
CID 67553340
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride
CID 90726684

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenylmethoxyhexane-1,3,5-triol?
The IUPAC name of 2-methyl-4-phenylmethoxyhexane-1,3,5-triol (CID 123316682) is 2-methyl-4-phenylmethoxyhexane-1,3,5-triol.
What is the SMILES notation for 2-methyl-4-phenylmethoxyhexane-1,3,5-triol?
The canonical SMILES for 2-methyl-4-phenylmethoxyhexane-1,3,5-triol is CC(O)C(OCc1ccccc1)C(O)C(C)CO.
What is the InChIKey of 2-methyl-4-phenylmethoxyhexane-1,3,5-triol?
The InChIKey is LVBTZUVWBVIDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-10(8-15)13(17)14(11(2)16)18-9-12-6-4-3-5-7-12/h3-7,10-11,13-17H,8-9H2,1-2H3.
What are the key properties of 2-methyl-4-phenylmethoxyhexane-1,3,5-triol?
2-methyl-4-phenylmethoxyhexane-1,3,5-triol has a molecular weight of 254.33 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenylmethoxyhexane-1,3,5-triol is sourced from PubChem (CID 123316682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).