4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid

C28H32O8S2 — CID 14976890

IUPAC4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid
SMILESC#CCC(CC/C=C(\C)CCCOC(=O)CCC(=O)O)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32O8S2/c1-3-20-28(37(32,33)24-14-6-4-7-15-24,38(34,35)25-16-8-5-9-17-25)21-10-12-23(2)13-11-22-36-27(31)19-18-26(29)30/h1,4-9,12,14-17H,10-11,13,18-22H2,2H3,(H,29,30)/b23-12+
InChIKeyKSZJFFYCOVUPTF-FSJBWODESA-N
MW560.69 g/mol
LogP4.57
Rot. Bonds15

About 4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid

4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid (PubChem CID 14976890) has the molecular formula C28H32O8S2 and a molecular weight of 560.69 g/mol. Its IUPAC name is 4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid
PubChem CID14976890
Molecular FormulaC28H32O8S2
Molecular Weight560.69 g/mol
Exact Mass560.15
IUPAC Name4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid
SMILESC#CCC(CC/C=C(\C)CCCOC(=O)CCC(=O)O)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32O8S2/c1-3-20-28(37(32,33)24-14-6-4-7-15-24,38(34,35)25-16-8-5-9-17-25)21-10-12-23(2)13-11-22-36-27(31)19-18-26(29)30/h1,4-9,12,14-17H,10-11,13,18-22H2,2H3,(H,29,30)/b23-12+
InChIKeyKSZJFFYCOVUPTF-FSJBWODESA-N
XLogP4.57
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate
CID 11739851
10-(benzenesulfonyl)-4,8-dimethyldeca-4,8-dien-1-ol
CID 71349271
[(6E)-4-(benzenesulfonyl)nona-6,8-dien-1-yn-4-yl]sulfonylbenzene
CID 101452070
dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 102244041
[(6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]sulfonylbenzene
CID 141048309
[(E)-5,5-bis(benzenesulfonyl)-2-methyl-8-phenyloct-2-en-7-ynyl]-trimethylsilane
CID 10929691
ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate
CID 10597707
2-(dimethylamino)ethyl 3-benzyl-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 70579563
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
CID 71325361
[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate
CID 11265797
[(2Z,5E)-6,10-dimethylundeca-2,5,9-trien-3-yl]sulfonylbenzene
CID 58409827

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid (CID 14976890) is 4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid is C#CCC(CC/C=C(\C)CCCOC(=O)CCC(=O)O)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid?
The InChIKey is KSZJFFYCOVUPTF-FSJBWODESA-N. The full InChI is InChI=1S/C28H32O8S2/c1-3-20-28(37(32,33)24-14-6-4-7-15-24,38(34,35)25-16-8-5-9-17-25)21-10-12-23(2)13-11-22-36-27(31)19-18-26(29)30/h1,4-9,12,14-17H,10-11,13,18-22H2,2H3,(H,29,30)/b23-12+.
What are the key properties of 4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid?
4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid has a molecular weight of 560.69 g/mol, XLogP of 4.57, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid is sourced from PubChem (CID 14976890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).