2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium

C27H47NO6 — CID 139927679

IUPAC2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium
SMILESCCCCCCCC/C=C\CCCCCCCC[NH2+]CC(O)(O)O.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C20H41NO3.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22,23)24;8-6-4-2-1-3-5(6)7(9)10/h9-10,21-24H,2-8,11-19H2,1H3;1-4,8H,(H,9,10)/b10-9-;
InChIKeyGESDHIOPCXLNJL-KVVVOXFISA-N
MW481.67 g/mol
LogP3.68
Rot. Bonds19

About 2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium

2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium (PubChem CID 139927679) has the molecular formula C27H47NO6 and a molecular weight of 481.67 g/mol. Its IUPAC name is 2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium.

Molecular Properties

Compound Name2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium
PubChem CID139927679
Molecular FormulaC27H47NO6
Molecular Weight481.67 g/mol
Exact Mass481.34
IUPAC Name2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium
SMILESCCCCCCCC/C=C\CCCCCCCC[NH2+]CC(O)(O)O.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C20H41NO3.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22,23)24;8-6-4-2-1-3-5(6)7(9)10/h9-10,21-24H,2-8,11-19H2,1H3;1-4,8H,(H,9,10)/b10-9-;
InChIKeyGESDHIOPCXLNJL-KVVVOXFISA-N
XLogP3.68
TPSA137.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.67
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate
CID 139053931
decane;phthalic acid
CID 158763790
2-(octadec-9-enylamino)benzoic acid
CID 54408716
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
2-hept-1-enylbenzoic acid
CID 70379014
2-carboxyphenolate;2-octadecylsulfanylethanamine
CID 54723991
2-(octadec-9-enoylamino)benzoic acid
CID 54292093
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
2-[bis(octadec-1-enyl)carbamoyl]benzoic acid
CID 139819843
2-carboxyphenolate;tetracosyl 2-hydroxybenzoate
CID 54696522
2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium
CID 88674106
2-carboxyphenolate;hexacosyl 2-hydroxybenzoate
CID 54696520

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium?
The IUPAC name of 2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium (CID 139927679) is 2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium.
What is the SMILES notation for 2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium?
The canonical SMILES for 2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium is CCCCCCCC/C=C\CCCCCCCC[NH2+]CC(O)(O)O.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium?
The InChIKey is GESDHIOPCXLNJL-KVVVOXFISA-N. The full InChI is InChI=1S/C20H41NO3.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22,23)24;8-6-4-2-1-3-5(6)7(9)10/h9-10,21-24H,2-8,11-19H2,1H3;1-4,8H,(H,9,10)/b10-9-;.
What are the key properties of 2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium?
2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium has a molecular weight of 481.67 g/mol, XLogP of 3.68, 19 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium is sourced from PubChem (CID 139927679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).