3-methyl-1-phenylpentane-1,3-diol

C12H18O2 — CID 173455419

IUPAC3-methyl-1-phenylpentane-1,3-diol
SMILESCCC(C)(O)CC(O)c1ccccc1
InChIInChI=1S/C12H18O2/c1-3-12(2,14)9-11(13)10-7-5-4-6-8-10/h4-8,11,13-14H,3,9H2,1-2H3
InChIKeyNWJHYHIOTQQKFV-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.27
Rot. Bonds4

About 3-methyl-1-phenylpentane-1,3-diol

3-methyl-1-phenylpentane-1,3-diol (PubChem CID 173455419) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-methyl-1-phenylpentane-1,3-diol.

Molecular Properties

Compound Name3-methyl-1-phenylpentane-1,3-diol
PubChem CID173455419
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-methyl-1-phenylpentane-1,3-diol
SMILESCCC(C)(O)CC(O)c1ccccc1
InChIInChI=1S/C12H18O2/c1-3-12(2,14)9-11(13)10-7-5-4-6-8-10/h4-8,11,13-14H,3,9H2,1-2H3
InChIKeyNWJHYHIOTQQKFV-UHFFFAOYSA-N
XLogP2.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3R)-1,3-diphenylbutane-1,3-diol
CID 13113333
(4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid
CID 95562171
1-phenylpropan-1-ol;2-phenylpropan-2-ol
CID 174769511
(1S)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 54591246
(1R)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 92981235
7-hydroxy-5,5-dimethyl-7-phenylheptan-2-one
CID 162419681
1-phenylpropan-1-ol;hydrate
CID 156782934
(1S,2R)-2-deuterio-1-phenylpropan-1-ol
CID 175690859
4,4-dimethyl-1-phenylpentane-1,3-diol
CID 14869149
3-[[(2-hydroxy-2-phenylethyl)amino]methyl]pentan-3-ol
CID 65111204
(1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid
CID 13487796
3-(4-nitrophenyl)-1-phenylbutane-1,3-diol
CID 70228127

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenylpentane-1,3-diol?
The IUPAC name of 3-methyl-1-phenylpentane-1,3-diol (CID 173455419) is 3-methyl-1-phenylpentane-1,3-diol.
What is the SMILES notation for 3-methyl-1-phenylpentane-1,3-diol?
The canonical SMILES for 3-methyl-1-phenylpentane-1,3-diol is CCC(C)(O)CC(O)c1ccccc1.
What is the InChIKey of 3-methyl-1-phenylpentane-1,3-diol?
The InChIKey is NWJHYHIOTQQKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-12(2,14)9-11(13)10-7-5-4-6-8-10/h4-8,11,13-14H,3,9H2,1-2H3.
What are the key properties of 3-methyl-1-phenylpentane-1,3-diol?
3-methyl-1-phenylpentane-1,3-diol has a molecular weight of 194.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylpentane-1,3-diol is sourced from PubChem (CID 173455419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).