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

C27H44NO6+ — CID 161362423

IUPAC2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium
SMILESC=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O.CCCC[NH+](CCCC)CCCC
InChIInChI=1S/C15H16O6.C12H27N/c1-2-13(16)20-9-5-6-10-21-15(19)12-8-4-3-7-11(12)14(17)18;1-4-7-10-13(11-8-5-2)12-9-6-3/h2-4,7-8H,1,5-6,9-10H2,(H,17,18);4-12H2,1-3H3/p+1
InChIKeyIIIZRZPZFZAAES-UHFFFAOYSA-O
MW478.65 g/mol
LogP4.32
Rot. Bonds17

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

2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium (PubChem CID 161362423) has the molecular formula C27H44NO6+ and a molecular weight of 478.65 g/mol. Its IUPAC name is 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium.

Molecular Properties

Compound Name2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium
PubChem CID161362423
Molecular FormulaC27H44NO6+
Molecular Weight478.65 g/mol
Exact Mass478.32
IUPAC Name2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium
SMILESC=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O.CCCC[NH+](CCCC)CCCC
InChIInChI=1S/C15H16O6.C12H27N/c1-2-13(16)20-9-5-6-10-21-15(19)12-8-4-3-7-11(12)14(17)18;1-4-7-10-13(11-8-5-2)12-9-6-3/h2-4,7-8H,1,5-6,9-10H2,(H,17,18);4-12H2,1-3H3/p+1
InChIKeyIIIZRZPZFZAAES-UHFFFAOYSA-O
XLogP4.32
TPSA94.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.65
LogP ≤ 54.32
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;triethylazanium
CID 159862866
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
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid
CID 159131778
phthalic acid;2-prop-2-enoyloxyethyl octadecanoate
CID 159282243

Frequently Asked Questions

What is the IUPAC name of 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium?
The IUPAC name of 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium (CID 161362423) is 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium.
What is the SMILES notation for 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium?
The canonical SMILES for 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium is C=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O.CCCC[NH+](CCCC)CCCC.
What is the InChIKey of 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium?
The InChIKey is IIIZRZPZFZAAES-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16O6.C12H27N/c1-2-13(16)20-9-5-6-10-21-15(19)12-8-4-3-7-11(12)14(17)18;1-4-7-10-13(11-8-5-2)12-9-6-3/h2-4,7-8H,1,5-6,9-10H2,(H,17,18);4-12H2,1-3H3/p+1.
What are the key properties of 2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium?
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium has a molecular weight of 478.65 g/mol, XLogP of 4.32, 17 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;tributylazanium is sourced from PubChem (CID 161362423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).