2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium

C21H32NO6+ — CID 159862866

IUPAC2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
SMILESC=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O.CC[NH+](CC)CC
InChIInChI=1S/C15H16O6.C6H15N/c1-2-13(16)20-9-5-6-10-21-15(19)12-8-4-3-7-11(12)14(17)18;1-4-7(5-2)6-3/h2-4,7-8H,1,5-6,9-10H2,(H,17,18);4-6H2,1-3H3/p+1
InChIKeyIIYMUZLBSXMEFV-UHFFFAOYSA-O
MW394.49 g/mol
LogP1.98
Rot. Bonds11

About 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium

2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium (PubChem CID 159862866) has the molecular formula C21H32NO6+ and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium.

Molecular Properties

Compound Name2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
PubChem CID159862866
Molecular FormulaC21H32NO6+
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
SMILESC=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O.CC[NH+](CC)CC
InChIInChI=1S/C15H16O6.C6H15N/c1-2-13(16)20-9-5-6-10-21-15(19)12-8-4-3-7-11(12)14(17)18;1-4-7(5-2)6-3/h2-4,7-8H,1,5-6,9-10H2,(H,17,18);4-6H2,1-3H3/p+1
InChIKeyIIYMUZLBSXMEFV-UHFFFAOYSA-O
XLogP1.98
TPSA94.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium
CID 161362423
2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
CID 159873415
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid
CID 162264942
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid
CID 159131778
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid
CID 67719817
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid
CID 67546504
ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
CID 174969580

Frequently Asked Questions

What is the IUPAC name of 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium?
The IUPAC name of 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium (CID 159862866) is 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium.
What is the SMILES notation for 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium?
The canonical SMILES for 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium is C=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O.CC[NH+](CC)CC.
What is the InChIKey of 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium?
The InChIKey is IIYMUZLBSXMEFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16O6.C6H15N/c1-2-13(16)20-9-5-6-10-21-15(19)12-8-4-3-7-11(12)14(17)18;1-4-7(5-2)6-3/h2-4,7-8H,1,5-6,9-10H2,(H,17,18);4-6H2,1-3H3/p+1.
What are the key properties of 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium?
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium has a molecular weight of 394.49 g/mol, XLogP of 1.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium is sourced from PubChem (CID 159862866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).