sodium 3-carboxy-2-heptylphenolate

C14H19NaO3 — CID 101311071

IUPACsodium 3-carboxy-2-heptylphenolate
SMILESCCCCCCCc1c([O-])cccc1C(=O)O.[Na+]
InChIInChI=1S/C14H20O3.Na/c1-2-3-4-5-6-8-11-12(14(16)17)9-7-10-13(11)15;/h7,9-10,15H,2-6,8H2,1H3,(H,16,17);/q;+1/p-1
InChIKeySNHRBVZYYFRXOM-UHFFFAOYSA-M
MW258.29 g/mol
LogP-0.02
Rot. Bonds7

About sodium 3-carboxy-2-heptylphenolate

sodium 3-carboxy-2-heptylphenolate (PubChem CID 101311071) has the molecular formula C14H19NaO3 and a molecular weight of 258.29 g/mol. Its IUPAC name is sodium 3-carboxy-2-heptylphenolate.

Molecular Properties

Compound Namesodium 3-carboxy-2-heptylphenolate
PubChem CID101311071
Molecular FormulaC14H19NaO3
Molecular Weight258.29 g/mol
Exact Mass258.12
IUPAC Namesodium 3-carboxy-2-heptylphenolate
SMILESCCCCCCCc1c([O-])cccc1C(=O)O.[Na+]
InChIInChI=1S/C14H20O3.Na/c1-2-3-4-5-6-8-11-12(14(16)17)9-7-10-13(11)15;/h7,9-10,15H,2-6,8H2,1H3,(H,16,17);/q;+1/p-1
InChIKeySNHRBVZYYFRXOM-UHFFFAOYSA-M
XLogP-0.02
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 5-0.02
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

calcium;2-heptyl-3-hydroxybenzoic acid;2-heptyl-3-oxidobenzoate
CID 101311097
2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
sodium 2-carboxy-3-tetradecylphenolate
CID 101311322
3-fluoro-2-pentylbenzoic acid
CID 173336327
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
calcium 2-carboxy-6-hexadecylphenolate
CID 54724017
potassium 2-carboxy-6-tetradecylphenolate
CID 101311336
2-amino-3-decylbenzoic acid
CID 118902812
iron;1-octylnaphthalene-2-carboxylic acid
CID 159193184
decane;phthalic acid
CID 158763790

Frequently Asked Questions

What is the IUPAC name of sodium 3-carboxy-2-heptylphenolate?
The IUPAC name of sodium 3-carboxy-2-heptylphenolate (CID 101311071) is sodium 3-carboxy-2-heptylphenolate.
What is the SMILES notation for sodium 3-carboxy-2-heptylphenolate?
The canonical SMILES for sodium 3-carboxy-2-heptylphenolate is CCCCCCCc1c([O-])cccc1C(=O)O.[Na+].
What is the InChIKey of sodium 3-carboxy-2-heptylphenolate?
The InChIKey is SNHRBVZYYFRXOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20O3.Na/c1-2-3-4-5-6-8-11-12(14(16)17)9-7-10-13(11)15;/h7,9-10,15H,2-6,8H2,1H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 3-carboxy-2-heptylphenolate?
sodium 3-carboxy-2-heptylphenolate has a molecular weight of 258.29 g/mol, XLogP of -0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-carboxy-2-heptylphenolate is sourced from PubChem (CID 101311071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).