sodium 2-methoxy-2-phenoxybutanoate

C11H13NaO4 — CID 172831706

IUPACsodium 2-methoxy-2-phenoxybutanoate
SMILESCCC(OC)(Oc1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C11H14O4.Na/c1-3-11(14-2,10(12)13)15-9-7-5-4-6-8-9;/h4-8H,3H2,1-2H3,(H,12,13);/q;+1/p-1
InChIKeyVPFNNEGCYVPNLE-UHFFFAOYSA-M
MW232.21 g/mol
LogP-2.43
Rot. Bonds5

About sodium 2-methoxy-2-phenoxybutanoate

sodium 2-methoxy-2-phenoxybutanoate (PubChem CID 172831706) has the molecular formula C11H13NaO4 and a molecular weight of 232.21 g/mol. Its IUPAC name is sodium 2-methoxy-2-phenoxybutanoate.

Molecular Properties

Compound Namesodium 2-methoxy-2-phenoxybutanoate
PubChem CID172831706
Molecular FormulaC11H13NaO4
Molecular Weight232.21 g/mol
Exact Mass232.07
IUPAC Namesodium 2-methoxy-2-phenoxybutanoate
SMILESCCC(OC)(Oc1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C11H14O4.Na/c1-3-11(14-2,10(12)13)15-9-7-5-4-6-8-9;/h4-8H,3H2,1-2H3,(H,12,13);/q;+1/p-1
InChIKeyVPFNNEGCYVPNLE-UHFFFAOYSA-M
XLogP-2.43
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 5-2.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-diphenoxybutanoic acid
CID 159827255
2-phenoxy-2-phenylbutanoic acid
CID 20567350
2-phenoxy-2-phenylbutanoic acid;dihydrate
CID 20567349
dipropyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989411
2-(ethylamino)-2-phenoxypropanamide
CID 174406191
(4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one
CID 124638845
2-phenoxy-2-propoxyhexadecanoic acid
CID 175401556
N-ethyl-N,2-dimethyl-2-phenoxybutanamide
CID 69237958
sodium 2-ethoxycarbonyl-2-phenylbutanoate
CID 19003499
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
disodium phenyl carbonate
CID 175143803
2,2-dibromo-2-phenoxyacetic acid
CID 154192322

Frequently Asked Questions

What is the IUPAC name of sodium 2-methoxy-2-phenoxybutanoate?
The IUPAC name of sodium 2-methoxy-2-phenoxybutanoate (CID 172831706) is sodium 2-methoxy-2-phenoxybutanoate.
What is the SMILES notation for sodium 2-methoxy-2-phenoxybutanoate?
The canonical SMILES for sodium 2-methoxy-2-phenoxybutanoate is CCC(OC)(Oc1ccccc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methoxy-2-phenoxybutanoate?
The InChIKey is VPFNNEGCYVPNLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O4.Na/c1-3-11(14-2,10(12)13)15-9-7-5-4-6-8-9;/h4-8H,3H2,1-2H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2-methoxy-2-phenoxybutanoate?
sodium 2-methoxy-2-phenoxybutanoate has a molecular weight of 232.21 g/mol, XLogP of -2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methoxy-2-phenoxybutanoate is sourced from PubChem (CID 172831706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).