3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid

C20H26O7S — CID 90793570

IUPAC3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid
SMILESCCCCCCCCOC(=O)C(=CC(=O)O)C(=Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C20H26O7S/c1-2-3-4-5-6-10-13-27-20(23)17(15-19(21)22)18(28(24,25)26)14-16-11-8-7-9-12-16/h7-9,11-12,14-15H,2-6,10,13H2,1H3,(H,21,22)(H,24,25,26)
InChIKeyAZTXVMYWZLUNAK-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.83
Rot. Bonds12

About 3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid

3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid (PubChem CID 90793570) has the molecular formula C20H26O7S and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid.

Molecular Properties

Compound Name3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid
PubChem CID90793570
Molecular FormulaC20H26O7S
Molecular Weight410.49 g/mol
Exact Mass410.14
IUPAC Name3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid
SMILESCCCCCCCCOC(=O)C(=CC(=O)O)C(=Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C20H26O7S/c1-2-3-4-5-6-10-13-27-20(23)17(15-19(21)22)18(28(24,25)26)14-16-11-8-7-9-12-16/h7-9,11-12,14-15H,2-6,10,13H2,1H3,(H,21,22)(H,24,25,26)
InChIKeyAZTXVMYWZLUNAK-UHFFFAOYSA-N
XLogP3.83
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.83
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061
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CID 43836013
decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
CID 158496796
3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid
CID 174538982
2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
CID 162017685
styrene;tridecyl prop-2-enoate
CID 70120047
octyl 2-(benzenesulfonyl)prop-2-enoate
CID 89351814
dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate
CID 102208755
4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid
CID 43836006

Frequently Asked Questions

What is the IUPAC name of 3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid?
The IUPAC name of 3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid (CID 90793570) is 3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid.
What is the SMILES notation for 3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid?
The canonical SMILES for 3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid is CCCCCCCCOC(=O)C(=CC(=O)O)C(=Cc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid?
The InChIKey is AZTXVMYWZLUNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7S/c1-2-3-4-5-6-10-13-27-20(23)17(15-19(21)22)18(28(24,25)26)14-16-11-8-7-9-12-16/h7-9,11-12,14-15H,2-6,10,13H2,1H3,(H,21,22)(H,24,25,26).
What are the key properties of 3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid?
3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid has a molecular weight of 410.49 g/mol, XLogP of 3.83, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid is sourced from PubChem (CID 90793570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).