sodium 3-octoxyphenolate

C14H21NaO2 — CID 159078373

IUPACsodium 3-octoxyphenolate
SMILESCCCCCCCCOc1cccc([O-])c1.[Na+]
InChIInChI=1S/C14H22O2.Na/c1-2-3-4-5-6-7-11-16-14-10-8-9-13(15)12-14;/h8-10,12,15H,2-7,11H2,1H3;/q;+1/p-1
InChIKeyKANOHTSXSAMWKW-UHFFFAOYSA-M
MW244.31 g/mol
LogP0.50
Rot. Bonds8

About sodium 3-octoxyphenolate

sodium 3-octoxyphenolate (PubChem CID 159078373) has the molecular formula C14H21NaO2 and a molecular weight of 244.31 g/mol. Its IUPAC name is sodium 3-octoxyphenolate.

Molecular Properties

Compound Namesodium 3-octoxyphenolate
PubChem CID159078373
Molecular FormulaC14H21NaO2
Molecular Weight244.31 g/mol
Exact Mass244.14
IUPAC Namesodium 3-octoxyphenolate
SMILESCCCCCCCCOc1cccc([O-])c1.[Na+]
InChIInChI=1S/C14H22O2.Na/c1-2-3-4-5-6-7-11-16-14-10-8-9-13(15)12-14;/h8-10,12,15H,2-7,11H2,1H3;/q;+1/p-1
InChIKeyKANOHTSXSAMWKW-UHFFFAOYSA-M
XLogP0.50
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-dihexadecoxybenzene
CID 12686834
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
1,3-bis(2-hexoxyethoxy)benzene
CID 118037379
3-dodecoxyphenol
CID 15719132
(3-hexoxyphenyl)boronic acid
CID 43145336
azane;1-ethoxy-3-pentoxybenzene
CID 68858003
1-(methoxymethoxy)-3-octoxybenzene
CID 175530197
pentoxybenzene;undecane
CID 174778179
1-octoxy-3-prop-2-enoxybenzene
CID 14202237
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
3-tetradecoxybenzoate
CID 168826216

Frequently Asked Questions

What is the IUPAC name of sodium 3-octoxyphenolate?
The IUPAC name of sodium 3-octoxyphenolate (CID 159078373) is sodium 3-octoxyphenolate.
What is the SMILES notation for sodium 3-octoxyphenolate?
The canonical SMILES for sodium 3-octoxyphenolate is CCCCCCCCOc1cccc([O-])c1.[Na+].
What is the InChIKey of sodium 3-octoxyphenolate?
The InChIKey is KANOHTSXSAMWKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22O2.Na/c1-2-3-4-5-6-7-11-16-14-10-8-9-13(15)12-14;/h8-10,12,15H,2-7,11H2,1H3;/q;+1/p-1.
What are the key properties of sodium 3-octoxyphenolate?
sodium 3-octoxyphenolate has a molecular weight of 244.31 g/mol, XLogP of 0.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-octoxyphenolate is sourced from PubChem (CID 159078373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).