4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid

C26H28O8 — CID 171158859

IUPAC4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid
SMILESCCCCOC(=O)C(=Cc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1)C(=O)OCCCC
InChIInChI=1S/C26H28O8/c1-3-5-15-32-25(30)22(26(31)33-16-6-4-2)17-18-7-9-20(10-8-18)24(29)34-21-13-11-19(12-14-21)23(27)28/h7-14,17H,3-6,15-16H2,1-2H3,(H,27,28)
InChIKeyKEQOIFOQRDRSQN-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.67
Rot. Bonds12

About 4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid

4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid (PubChem CID 171158859) has the molecular formula C26H28O8 and a molecular weight of 468.50 g/mol. Its IUPAC name is 4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid
PubChem CID171158859
Molecular FormulaC26H28O8
Molecular Weight468.50 g/mol
Exact Mass468.18
IUPAC Name4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid
SMILESCCCCOC(=O)C(=Cc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1)C(=O)OCCCC
InChIInChI=1S/C26H28O8/c1-3-5-15-32-25(30)22(26(31)33-16-6-4-2)17-18-7-9-20(10-8-18)24(29)34-21-13-11-19(12-14-21)23(27)28/h7-14,17H,3-6,15-16H2,1-2H3,(H,27,28)
InChIKeyKEQOIFOQRDRSQN-UHFFFAOYSA-N
XLogP4.67
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid
CID 43836006
4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid
CID 43836013
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
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate
CID 102208755
diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
CID 59920502
butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate
CID 11624221
diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate
CID 101126500
3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 70439093
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid?
The IUPAC name of 4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid (CID 171158859) is 4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid.
What is the SMILES notation for 4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid?
The canonical SMILES for 4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid is CCCCOC(=O)C(=Cc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1)C(=O)OCCCC.
What is the InChIKey of 4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid?
The InChIKey is KEQOIFOQRDRSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O8/c1-3-5-15-32-25(30)22(26(31)33-16-6-4-2)17-18-7-9-20(10-8-18)24(29)34-21-13-11-19(12-14-21)23(27)28/h7-14,17H,3-6,15-16H2,1-2H3,(H,27,28).
What are the key properties of 4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid?
4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid has a molecular weight of 468.50 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid is sourced from PubChem (CID 171158859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).