sodium 2-methyl-2-phenyltetradecanoate

C21H33NaO2 — CID 175370916

IUPACsodium 2-methyl-2-phenyltetradecanoate
SMILESCCCCCCCCCCCCC(C)(C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C21H34O2.Na/c1-3-4-5-6-7-8-9-10-11-15-18-21(2,20(22)23)19-16-13-12-14-17-19;/h12-14,16-17H,3-11,15,18H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyIXEHFGNCKDUSLF-UHFFFAOYSA-M
MW340.48 g/mol
LogP2.01
Rot. Bonds13

About sodium 2-methyl-2-phenyltetradecanoate

sodium 2-methyl-2-phenyltetradecanoate (PubChem CID 175370916) has the molecular formula C21H33NaO2 and a molecular weight of 340.48 g/mol. Its IUPAC name is sodium 2-methyl-2-phenyltetradecanoate.

Molecular Properties

Compound Namesodium 2-methyl-2-phenyltetradecanoate
PubChem CID175370916
Molecular FormulaC21H33NaO2
Molecular Weight340.48 g/mol
Exact Mass340.24
IUPAC Namesodium 2-methyl-2-phenyltetradecanoate
SMILESCCCCCCCCCCCCC(C)(C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C21H34O2.Na/c1-3-4-5-6-7-8-9-10-11-15-18-21(2,20(22)23)19-16-13-12-14-17-19;/h12-14,16-17H,3-11,15,18H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyIXEHFGNCKDUSLF-UHFFFAOYSA-M
XLogP2.01
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 52.01
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

2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
lithium;sodium;2-decyl-2-phenylpropanedioate
CID 139412057
2-methyl-2-phenylicosaneperoxoic acid
CID 88610014
dilithium;2-pentyl-2-phenylpropanedioate
CID 139412066
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
(2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate
CID 141354518
2-nonyl-2-phenylpropanedioic acid
CID 70554602
(2-chloro-2-methyl-3-phenylnonadecan-3-yl)benzene
CID 21418823
potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride
CID 174968534
dilithium;2-butyl-2-phenylpropanedioate
CID 139411834
dipotassium;2-butyl-2-phenylpropanedioate
CID 139411291

Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-2-phenyltetradecanoate?
The IUPAC name of sodium 2-methyl-2-phenyltetradecanoate (CID 175370916) is sodium 2-methyl-2-phenyltetradecanoate.
What is the SMILES notation for sodium 2-methyl-2-phenyltetradecanoate?
The canonical SMILES for sodium 2-methyl-2-phenyltetradecanoate is CCCCCCCCCCCCC(C)(C(=O)[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium 2-methyl-2-phenyltetradecanoate?
The InChIKey is IXEHFGNCKDUSLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H34O2.Na/c1-3-4-5-6-7-8-9-10-11-15-18-21(2,20(22)23)19-16-13-12-14-17-19;/h12-14,16-17H,3-11,15,18H2,1-2H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2-methyl-2-phenyltetradecanoate?
sodium 2-methyl-2-phenyltetradecanoate has a molecular weight of 340.48 g/mol, XLogP of 2.01, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-2-phenyltetradecanoate is sourced from PubChem (CID 175370916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).