3-phenylbutane-1,1-diol

C10H14O2 — CID 18417931

IUPAC3-phenylbutane-1,1-diol
SMILESCC(CC(O)O)c1ccccc1
InChIInChI=1S/C10H14O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3
InChIKeyMPRRVQZSIQBRHC-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.49
Rot. Bonds3

About 3-phenylbutane-1,1-diol

3-phenylbutane-1,1-diol (PubChem CID 18417931) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-phenylbutane-1,1-diol.

Molecular Properties

Compound Name3-phenylbutane-1,1-diol
PubChem CID18417931
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-phenylbutane-1,1-diol
SMILESCC(CC(O)O)c1ccccc1
InChIInChI=1S/C10H14O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3
InChIKeyMPRRVQZSIQBRHC-UHFFFAOYSA-N
XLogP1.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-methyl-6-phenylheptan-4-ol
CID 135043417
1-(furan-3-yl)-3-phenylbutan-1-ol
CID 63948352
1-(methylamino)-4-phenylpentan-2-ol
CID 62773320
4-phenylpentan-2-ylbenzene;trioxidanylsulfanylmethane
CID 159199225
3-methyl-5-phenylhexan-2-one
CID 22898138
barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid
CID 174968808
ethane;(2S)-2-phenylpropan-1-ol
CID 142206535
ethane;(2R)-2-phenylpropan-1-ol
CID 160644449
6-methyl-2-phenylnonan-4-ol
CID 65150012
(6-methyl-4-phenylheptan-2-yl)benzene
CID 174190180
4-phenyl-2-propan-2-ylpentanoic acid
CID 67132291
1-nitro-4-phenylpentan-2-ol
CID 121216644

Frequently Asked Questions

What is the IUPAC name of 3-phenylbutane-1,1-diol?
The IUPAC name of 3-phenylbutane-1,1-diol (CID 18417931) is 3-phenylbutane-1,1-diol.
What is the SMILES notation for 3-phenylbutane-1,1-diol?
The canonical SMILES for 3-phenylbutane-1,1-diol is CC(CC(O)O)c1ccccc1.
What is the InChIKey of 3-phenylbutane-1,1-diol?
The InChIKey is MPRRVQZSIQBRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3.
What are the key properties of 3-phenylbutane-1,1-diol?
3-phenylbutane-1,1-diol has a molecular weight of 166.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbutane-1,1-diol is sourced from PubChem (CID 18417931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).