sodium 4-carboxy-2-dodecylphenolate

C19H29NaO3 — CID 101311252

IUPACsodium 4-carboxy-2-dodecylphenolate
SMILESCCCCCCCCCCCCc1cc(C(=O)O)ccc1[O-].[Na+]
InChIInChI=1S/C19H30O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-17(19(21)22)13-14-18(16)20;/h13-15,20H,2-12H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyUZFVMDPBQXVWNY-UHFFFAOYSA-M
MW328.43 g/mol
LogP1.93
Rot. Bonds12

About sodium 4-carboxy-2-dodecylphenolate

sodium 4-carboxy-2-dodecylphenolate (PubChem CID 101311252) has the molecular formula C19H29NaO3 and a molecular weight of 328.43 g/mol. Its IUPAC name is sodium 4-carboxy-2-dodecylphenolate.

Molecular Properties

Compound Namesodium 4-carboxy-2-dodecylphenolate
PubChem CID101311252
Molecular FormulaC19H29NaO3
Molecular Weight328.43 g/mol
Exact Mass328.20
IUPAC Namesodium 4-carboxy-2-dodecylphenolate
SMILESCCCCCCCCCCCCc1cc(C(=O)O)ccc1[O-].[Na+]
InChIInChI=1S/C19H30O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-17(19(21)22)13-14-18(16)20;/h13-15,20H,2-12H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyUZFVMDPBQXVWNY-UHFFFAOYSA-M
XLogP1.93
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-didodecylbenzoic acid
CID 71073316
2-heptadecylterephthalic acid
CID 19597057
3-hydroxy-4-undecylbenzoic acid
CID 101311225
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
3-dodecyl-4-phenylbenzoic acid
CID 19933758
3-nitro-4-pentylbenzoic acid
CID 70306199
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
3-butyl-2-pentylquinoline-6-carboxylic acid
CID 139039359
disodium;2-hexadecylterephthalate
CID 101326237
sodium 2-carboxy-3-tetradecylphenolate
CID 101311322
3-hexadecyl-1H-indole-6-carboxylic acid
CID 12797258

Frequently Asked Questions

What is the IUPAC name of sodium 4-carboxy-2-dodecylphenolate?
The IUPAC name of sodium 4-carboxy-2-dodecylphenolate (CID 101311252) is sodium 4-carboxy-2-dodecylphenolate.
What is the SMILES notation for sodium 4-carboxy-2-dodecylphenolate?
The canonical SMILES for sodium 4-carboxy-2-dodecylphenolate is CCCCCCCCCCCCc1cc(C(=O)O)ccc1[O-].[Na+].
What is the InChIKey of sodium 4-carboxy-2-dodecylphenolate?
The InChIKey is UZFVMDPBQXVWNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H30O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-17(19(21)22)13-14-18(16)20;/h13-15,20H,2-12H2,1H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 4-carboxy-2-dodecylphenolate?
sodium 4-carboxy-2-dodecylphenolate has a molecular weight of 328.43 g/mol, XLogP of 1.93, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-carboxy-2-dodecylphenolate is sourced from PubChem (CID 101311252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).