sodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate

C14H18ClNaO3 — CID 23668914

IUPACsodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate
SMILESCC(C)(C)COc1ccc(CC(Cl)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H19ClO3.Na/c1-14(2,3)9-18-11-6-4-10(5-7-11)8-12(15)13(16)17;/h4-7,12H,8-9H2,1-3H3,(H,16,17);/q;+1/p-1
InChIKeyDDJUGKALDNAPLK-UHFFFAOYSA-M
MW292.74 g/mol
LogP-0.98
Rot. Bonds5

About sodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate

sodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate (PubChem CID 23668914) has the molecular formula C14H18ClNaO3 and a molecular weight of 292.74 g/mol. Its IUPAC name is sodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate.

Molecular Properties

Compound Namesodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate
PubChem CID23668914
Molecular FormulaC14H18ClNaO3
Molecular Weight292.74 g/mol
Exact Mass292.08
IUPAC Namesodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate
SMILESCC(C)(C)COc1ccc(CC(Cl)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H19ClO3.Na/c1-14(2,3)9-18-11-6-4-10(5-7-11)8-12(15)13(16)17;/h4-7,12H,8-9H2,1-3H3,(H,16,17);/q;+1/p-1
InChIKeyDDJUGKALDNAPLK-UHFFFAOYSA-M
XLogP-0.98
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one
CID 82184966
4-(2,2-dimethylpropoxy)benzenecarboperoxoic acid
CID 87112604
1-(2,2-dimethylpropoxy)-4-ethoxybenzene
CID 170603637
3-(4-tert-butylphenyl)-2-chloropropanoyl chloride
CID 82054690
2-[4-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693365
(2S)-2-[[(2S)-3,3-dimethyl-2-phenylmethoxybutanoyl]amino]-3-[4-(2,2-dimethylpropoxy)phenyl]propanoic acid
CID 70123282
2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide
CID 169368507
1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene
CID 167387215
benzyl 4-(2,2-dimethylpropoxy)benzoate
CID 22645379
2-methyl-1-[4-[2-(methylamino)propyl]phenoxy]propan-2-ol
CID 115494621
2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid
CID 117094919
3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-(2,2-dimethylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229829

Frequently Asked Questions

What is the IUPAC name of sodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate?
The IUPAC name of sodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate (CID 23668914) is sodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate.
What is the SMILES notation for sodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate?
The canonical SMILES for sodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate is CC(C)(C)COc1ccc(CC(Cl)C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate?
The InChIKey is DDJUGKALDNAPLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19ClO3.Na/c1-14(2,3)9-18-11-6-4-10(5-7-11)8-12(15)13(16)17;/h4-7,12H,8-9H2,1-3H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate?
sodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate has a molecular weight of 292.74 g/mol, XLogP of -0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate is sourced from PubChem (CID 23668914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).