sodium 1-phenylbutan-1-olate

C10H13NaO — CID 70503341

IUPACsodium 1-phenylbutan-1-olate
SMILESCCCC([O-])c1ccccc1.[Na+]
InChIInChI=1S/C10H13O.Na/c1-2-6-10(11)9-7-4-3-5-8-9;/h3-5,7-8,10H,2,6H2,1H3;/q-1;+1
InChIKeyBWDUPYAYPOMIBH-UHFFFAOYSA-N
MW172.20 g/mol
LogP-1.11
Rot. Bonds3

About sodium 1-phenylbutan-1-olate

sodium 1-phenylbutan-1-olate (PubChem CID 70503341) has the molecular formula C10H13NaO and a molecular weight of 172.20 g/mol. Its IUPAC name is sodium 1-phenylbutan-1-olate.

Molecular Properties

Compound Namesodium 1-phenylbutan-1-olate
PubChem CID70503341
Molecular FormulaC10H13NaO
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Namesodium 1-phenylbutan-1-olate
SMILESCCCC([O-])c1ccccc1.[Na+]
InChIInChI=1S/C10H13O.Na/c1-2-6-10(11)9-7-4-3-5-8-9;/h3-5,7-8,10H,2,6H2,1H3;/q-1;+1
InChIKeyBWDUPYAYPOMIBH-UHFFFAOYSA-N
XLogP-1.11
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

potassium 1-phenylbutan-1-olate
CID 70503284
butane;1-phenylethane-1,2-diolate;tin(2+)
CID 171375655
sodium diphenylmethanolate
CID 22420719
pentan-2-ylbenzene
CID 17627
1-phenylbutylsilane
CID 173332415
CID 19876403
CID 19876403
4-methylheptan-2-ylbenzene
CID 21055597
diphenylmethanolate
CID 57466266
1,1-diphenylhexan-3-ylbenzene
CID 57087261
1-phenyl-2-propylpentan-1-ol
CID 82987900
1-chloropentan-2-ylbenzene
CID 524326
2-phenylpentan-1-amine
CID 14321247

Frequently Asked Questions

What is the IUPAC name of sodium 1-phenylbutan-1-olate?
The IUPAC name of sodium 1-phenylbutan-1-olate (CID 70503341) is sodium 1-phenylbutan-1-olate.
What is the SMILES notation for sodium 1-phenylbutan-1-olate?
The canonical SMILES for sodium 1-phenylbutan-1-olate is CCCC([O-])c1ccccc1.[Na+].
What is the InChIKey of sodium 1-phenylbutan-1-olate?
The InChIKey is BWDUPYAYPOMIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O.Na/c1-2-6-10(11)9-7-4-3-5-8-9;/h3-5,7-8,10H,2,6H2,1H3;/q-1;+1.
What are the key properties of sodium 1-phenylbutan-1-olate?
sodium 1-phenylbutan-1-olate has a molecular weight of 172.20 g/mol, XLogP of -1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-phenylbutan-1-olate is sourced from PubChem (CID 70503341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).