2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium

C37H67NO4 — CID 139744491

IUPAC2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium
SMILESCCCCCCCCCCCC(=O)c1ccc([O-])c(C(=O)O)c1.CCCCCCCCCCCCCCCC[NH+](C)C
InChIInChI=1S/C19H28O4.C18H39N/c1-2-3-4-5-6-7-8-9-10-11-17(20)15-12-13-18(21)16(14-15)19(22)23;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h12-14,21H,2-11H2,1H3,(H,22,23);4-18H2,1-3H3
InChIKeySRHVLXOEOPDCIU-UHFFFAOYSA-N
MW589.95 g/mol
LogP9.17
Rot. Bonds27

About 2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium

2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium (PubChem CID 139744491) has the molecular formula C37H67NO4 and a molecular weight of 589.95 g/mol. Its IUPAC name is 2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium.

Molecular Properties

Compound Name2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium
PubChem CID139744491
Molecular FormulaC37H67NO4
Molecular Weight589.95 g/mol
Exact Mass589.51
IUPAC Name2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium
SMILESCCCCCCCCCCCC(=O)c1ccc([O-])c(C(=O)O)c1.CCCCCCCCCCCCCCCC[NH+](C)C
InChIInChI=1S/C19H28O4.C18H39N/c1-2-3-4-5-6-7-8-9-10-11-17(20)15-12-13-18(21)16(14-15)19(22)23;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h12-14,21H,2-11H2,1H3,(H,22,23);4-18H2,1-3H3
InChIKeySRHVLXOEOPDCIU-UHFFFAOYSA-N
XLogP9.17
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.95
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium
CID 54719671
benzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate
CID 54707469
4-decanoyl-2-hydroxybenzoic acid
CID 139775580
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(3-bromo-4-methylphenyl)undecan-1-one
CID 114968881
1-(4-fluoro-3-methylphenyl)octan-1-one
CID 55186778
dimethyl(octyl)azanium;octadecanoic acid;bromide
CID 160849923

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium?
The IUPAC name of 2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium (CID 139744491) is 2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium.
What is the SMILES notation for 2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium?
The canonical SMILES for 2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium is CCCCCCCCCCCC(=O)c1ccc([O-])c(C(=O)O)c1.CCCCCCCCCCCCCCCC[NH+](C)C.
What is the InChIKey of 2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium?
The InChIKey is SRHVLXOEOPDCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4.C18H39N/c1-2-3-4-5-6-7-8-9-10-11-17(20)15-12-13-18(21)16(14-15)19(22)23;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h12-14,21H,2-11H2,1H3,(H,22,23);4-18H2,1-3H3.
What are the key properties of 2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium?
2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium has a molecular weight of 589.95 g/mol, XLogP of 9.17, 27 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium is sourced from PubChem (CID 139744491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).