4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid

C19H24O6 — CID 43836006

IUPAC4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid
SMILESCCCCOC(=O)C(=Cc1ccc(C(=O)O)cc1)C(=O)OCCCC
InChIInChI=1S/C19H24O6/c1-3-5-11-24-18(22)16(19(23)25-12-6-4-2)13-14-7-9-15(10-8-14)17(20)21/h7-10,13H,3-6,11-12H2,1-2H3,(H,20,21)
InChIKeyQLZBOHMTMIRZHG-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.45
Rot. Bonds10

About 4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid

4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid (PubChem CID 43836006) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid
PubChem CID43836006
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid
SMILESCCCCOC(=O)C(=Cc1ccc(C(=O)O)cc1)C(=O)OCCCC
InChIInChI=1S/C19H24O6/c1-3-5-11-24-18(22)16(19(23)25-12-6-4-2)13-14-7-9-15(10-8-14)17(20)21/h7-10,13H,3-6,11-12H2,1-2H3,(H,20,21)
InChIKeyQLZBOHMTMIRZHG-UHFFFAOYSA-N
XLogP3.45
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid
CID 43836013
4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid
CID 171158859
butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate
CID 11624221
(Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid
CID 70596380
bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate
CID 102208755
dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate
CID 101140816
ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate
CID 101140814
pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061
diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate
CID 101126500
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
2-butoxy-1,3-diphenylprop-2-en-1-one
CID 57177461
ethyl (E)-2-butoxy-3-phenylprop-2-enoate
CID 70582415

Frequently Asked Questions

What is the IUPAC name of 4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid?
The IUPAC name of 4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid (CID 43836006) is 4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid.
What is the SMILES notation for 4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid?
The canonical SMILES for 4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid is CCCCOC(=O)C(=Cc1ccc(C(=O)O)cc1)C(=O)OCCCC.
What is the InChIKey of 4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid?
The InChIKey is QLZBOHMTMIRZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-3-5-11-24-18(22)16(19(23)25-12-6-4-2)13-14-7-9-15(10-8-14)17(20)21/h7-10,13H,3-6,11-12H2,1-2H3,(H,20,21).
What are the key properties of 4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid?
4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid has a molecular weight of 348.40 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid is sourced from PubChem (CID 43836006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).