4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid

C33H52O6 — CID 43836013

IUPAC4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid
SMILESCCCCCCCCCCCOC(=O)C(=Cc1ccc(C(=O)O)cc1)C(=O)OCCCCCCCCCCC
InChIInChI=1S/C33H52O6/c1-3-5-7-9-11-13-15-17-19-25-38-32(36)30(27-28-21-23-29(24-22-28)31(34)35)33(37)39-26-20-18-16-14-12-10-8-6-4-2/h21-24,27H,3-20,25-26H2,1-2H3,(H,34,35)
InChIKeyVDEOXEQWXZOLLM-UHFFFAOYSA-N
MW544.77 g/mol
LogP8.92
Rot. Bonds24

About 4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid

4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid (PubChem CID 43836013) has the molecular formula C33H52O6 and a molecular weight of 544.77 g/mol. Its IUPAC name is 4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid
PubChem CID43836013
Molecular FormulaC33H52O6
Molecular Weight544.77 g/mol
Exact Mass544.38
IUPAC Name4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid
SMILESCCCCCCCCCCCOC(=O)C(=Cc1ccc(C(=O)O)cc1)C(=O)OCCCCCCCCCCC
InChIInChI=1S/C33H52O6/c1-3-5-7-9-11-13-15-17-19-25-38-32(36)30(27-28-21-23-29(24-22-28)31(34)35)33(37)39-26-20-18-16-14-12-10-8-6-4-2/h21-24,27H,3-20,25-26H2,1-2H3,(H,34,35)
InChIKeyVDEOXEQWXZOLLM-UHFFFAOYSA-N
XLogP8.92
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 58.92
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-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid
CID 43836006
4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid
CID 171158859
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate
CID 102208755
pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061
hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate
CID 141184903
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
diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate
CID 101126500
decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10167699
zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
CID 158496796

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid?
The IUPAC name of 4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid (CID 43836013) is 4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid.
What is the SMILES notation for 4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid?
The canonical SMILES for 4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid is CCCCCCCCCCCOC(=O)C(=Cc1ccc(C(=O)O)cc1)C(=O)OCCCCCCCCCCC.
What is the InChIKey of 4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid?
The InChIKey is VDEOXEQWXZOLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O6/c1-3-5-7-9-11-13-15-17-19-25-38-32(36)30(27-28-21-23-29(24-22-28)31(34)35)33(37)39-26-20-18-16-14-12-10-8-6-4-2/h21-24,27H,3-20,25-26H2,1-2H3,(H,34,35).
What are the key properties of 4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid?
4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid has a molecular weight of 544.77 g/mol, XLogP of 8.92, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid is sourced from PubChem (CID 43836013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).