2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium

C23H39NO5 — CID 54719671

IUPAC2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium
SMILESCC(C)([NH3+])CO.CCCCCCCCCCCC(=O)c1ccc([O-])c(C(=O)O)c1
InChIInChI=1S/C19H28O4.C4H11NO/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(2,5)3-6/h12-14,21H,2-11H2,1H3,(H,22,23);6H,3,5H2,1-2H3
InChIKeyQCQVUQVJHUMUPP-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.56
Rot. Bonds13

About 2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium

2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium (PubChem CID 54719671) has the molecular formula C23H39NO5 and a molecular weight of 409.57 g/mol. Its IUPAC name is 2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium.

Molecular Properties

Compound Name2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium
PubChem CID54719671
Molecular FormulaC23H39NO5
Molecular Weight409.57 g/mol
Exact Mass409.28
IUPAC Name2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium
SMILESCC(C)([NH3+])CO.CCCCCCCCCCCC(=O)c1ccc([O-])c(C(=O)O)c1
InChIInChI=1S/C19H28O4.C4H11NO/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(2,5)3-6/h12-14,21H,2-11H2,1H3,(H,22,23);6H,3,5H2,1-2H3
InChIKeyQCQVUQVJHUMUPP-UHFFFAOYSA-N
XLogP3.56
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium?
The IUPAC name of 2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium (CID 54719671) is 2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium.
What is the SMILES notation for 2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium?
The canonical SMILES for 2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium is CC(C)([NH3+])CO.CCCCCCCCCCCC(=O)c1ccc([O-])c(C(=O)O)c1.
What is the InChIKey of 2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium?
The InChIKey is QCQVUQVJHUMUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4.C4H11NO/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(2,5)3-6/h12-14,21H,2-11H2,1H3,(H,22,23);6H,3,5H2,1-2H3.
What are the key properties of 2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium?
2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium has a molecular weight of 409.57 g/mol, XLogP of 3.56, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium is sourced from PubChem (CID 54719671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).