2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid

C16H18O6 — CID 159131778

IUPAC2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid
SMILESCC=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H18O6/c1-2-7-14(17)21-10-5-6-11-22-16(20)13-9-4-3-8-12(13)15(18)19/h2-4,7-9H,5-6,10-11H2,1H3,(H,18,19)
InChIKeyKGZGKUZSUYNJSZ-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.44
Rot. Bonds8

About 2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid

2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid (PubChem CID 159131778) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid
PubChem CID159131778
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid
SMILESCC=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H18O6/c1-2-7-14(17)21-10-5-6-11-22-16(20)13-9-4-3-8-12(13)15(18)19/h2-4,7-9H,5-6,10-11H2,1H3,(H,18,19)
InChIKeyKGZGKUZSUYNJSZ-UHFFFAOYSA-N
XLogP2.44
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
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
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
2-(6-oxoheptoxycarbonyl)benzoic acid
CID 169444325
bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
CID 175367471
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid
CID 54547139
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium
CID 161362423
3-[methyl(diphenyl)silyl]propyl but-2-enoate
CID 69118200
2-(10-hydroxyundecoxycarbonyl)benzoic acid
CID 132604517

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid?
The IUPAC name of 2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid (CID 159131778) is 2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid?
The canonical SMILES for 2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid is CC=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid?
The InChIKey is KGZGKUZSUYNJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-2-7-14(17)21-10-5-6-11-22-16(20)13-9-4-3-8-12(13)15(18)19/h2-4,7-9H,5-6,10-11H2,1H3,(H,18,19).
What are the key properties of 2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid?
2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid has a molecular weight of 306.31 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid is sourced from PubChem (CID 159131778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).