2,4,5-trimethyl-1-phenylhexane-1,4-diol

C15H24O2 — CID 114496760

IUPAC2,4,5-trimethyl-1-phenylhexane-1,4-diol
SMILESCC(CC(C)(O)C(C)C)C(O)c1ccccc1
InChIInChI=1S/C15H24O2/c1-11(2)15(4,17)10-12(3)14(16)13-8-6-5-7-9-13/h5-9,11-12,14,16-17H,10H2,1-4H3
InChIKeyMYPUBKSAKYWUIP-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.15
Rot. Bonds5

About 2,4,5-trimethyl-1-phenylhexane-1,4-diol

2,4,5-trimethyl-1-phenylhexane-1,4-diol (PubChem CID 114496760) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 2,4,5-trimethyl-1-phenylhexane-1,4-diol.

Molecular Properties

Compound Name2,4,5-trimethyl-1-phenylhexane-1,4-diol
PubChem CID114496760
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name2,4,5-trimethyl-1-phenylhexane-1,4-diol
SMILESCC(CC(C)(O)C(C)C)C(O)c1ccccc1
InChIInChI=1S/C15H24O2/c1-11(2)15(4,17)10-12(3)14(16)13-8-6-5-7-9-13/h5-9,11-12,14,16-17H,10H2,1-4H3
InChIKeyMYPUBKSAKYWUIP-UHFFFAOYSA-N
XLogP3.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-phenylhexane-1,5-diol
CID 104846103
5-methoxy-2,5-dimethyl-1-phenylhexan-1-ol
CID 103036478
(3R,5R)-5-anilino-2,3-dimethylhexan-3-ol
CID 11543104
(1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol
CID 101126744
2-methylpropan-2-ol;1-phenylethanol
CID 160949043
(4S)-2-methyl-4-phenylpentan-2-ol
CID 129361688
2,3-dimethylbutane-2,3-diol;1-phenylethanol
CID 67631199
1,2-diphenylethane-1,2-diol
CID 159073808
(1S,3R)-1,3-diphenylbutane-1,3-diol
CID 13113333
1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol
CID 174766499
2-methyl-1-phenylnon-8-en-1-ol
CID 107010040
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-1-phenylhexane-1,4-diol?
The IUPAC name of 2,4,5-trimethyl-1-phenylhexane-1,4-diol (CID 114496760) is 2,4,5-trimethyl-1-phenylhexane-1,4-diol.
What is the SMILES notation for 2,4,5-trimethyl-1-phenylhexane-1,4-diol?
The canonical SMILES for 2,4,5-trimethyl-1-phenylhexane-1,4-diol is CC(CC(C)(O)C(C)C)C(O)c1ccccc1.
What is the InChIKey of 2,4,5-trimethyl-1-phenylhexane-1,4-diol?
The InChIKey is MYPUBKSAKYWUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-11(2)15(4,17)10-12(3)14(16)13-8-6-5-7-9-13/h5-9,11-12,14,16-17H,10H2,1-4H3.
What are the key properties of 2,4,5-trimethyl-1-phenylhexane-1,4-diol?
2,4,5-trimethyl-1-phenylhexane-1,4-diol has a molecular weight of 236.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-1-phenylhexane-1,4-diol is sourced from PubChem (CID 114496760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).