sodium 3-phenylpropan-1-olate

C9H11NaO — CID 23689377

IUPACsodium 3-phenylpropan-1-olate
SMILES[Na+].[O-]CCCc1ccccc1
InChIInChI=1S/C9H11O.Na/c10-8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2;/q-1;+1
InChIKeyLXYAOCMMBUVXDH-UHFFFAOYSA-N
MW158.18 g/mol
LogP-2.02
Rot. Bonds3

About sodium 3-phenylpropan-1-olate

sodium 3-phenylpropan-1-olate (PubChem CID 23689377) has the molecular formula C9H11NaO and a molecular weight of 158.18 g/mol. Its IUPAC name is sodium 3-phenylpropan-1-olate.

Molecular Properties

Compound Namesodium 3-phenylpropan-1-olate
PubChem CID23689377
Molecular FormulaC9H11NaO
Molecular Weight158.18 g/mol
Exact Mass158.07
IUPAC Namesodium 3-phenylpropan-1-olate
SMILES[Na+].[O-]CCCc1ccccc1
InChIInChI=1S/C9H11O.Na/c10-8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2;/q-1;+1
InChIKeyLXYAOCMMBUVXDH-UHFFFAOYSA-N
XLogP-2.02
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 5-2.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-phenylbutylbenzene
CID 141301927
1,4-bis(3-phenylpropyl)benzene
CID 59467322
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
CID 159131095
CID 159131095
lithium 3-(4-phenylmethoxyphenyl)propan-1-olate
CID 70590872
benzene;2-phenylethylbenzene
CID 18982764
butylbenzene
CID 91440396
zinc butylbenzene
CID 563257
benzene;3-phenylpropan-1-amine
CID 174865683
pentylbenzene
CID 91255123
hafnium;2-phenylethylbenzene
CID 173109801

Frequently Asked Questions

What is the IUPAC name of sodium 3-phenylpropan-1-olate?
The IUPAC name of sodium 3-phenylpropan-1-olate (CID 23689377) is sodium 3-phenylpropan-1-olate.
What is the SMILES notation for sodium 3-phenylpropan-1-olate?
The canonical SMILES for sodium 3-phenylpropan-1-olate is [Na+].[O-]CCCc1ccccc1.
What is the InChIKey of sodium 3-phenylpropan-1-olate?
The InChIKey is LXYAOCMMBUVXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O.Na/c10-8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2;/q-1;+1.
What are the key properties of sodium 3-phenylpropan-1-olate?
sodium 3-phenylpropan-1-olate has a molecular weight of 158.18 g/mol, XLogP of -2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-phenylpropan-1-olate is sourced from PubChem (CID 23689377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).