8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid

C20H30O3S — CID 70538772

IUPAC8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid
SMILESCCCCCC(=O)C=Cc1csc(CCCCCCCC(=O)O)c1
InChIInChI=1S/C20H30O3S/c1-2-3-7-10-18(21)14-13-17-15-19(24-16-17)11-8-5-4-6-9-12-20(22)23/h13-16H,2-12H2,1H3,(H,22,23)
InChIKeyKCBYUWPNWYCJRT-UHFFFAOYSA-N
MW350.52 g/mol
LogP5.88
Rot. Bonds14

About 8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid

8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid (PubChem CID 70538772) has the molecular formula C20H30O3S and a molecular weight of 350.52 g/mol. Its IUPAC name is 8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid.

Molecular Properties

Compound Name8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid
PubChem CID70538772
Molecular FormulaC20H30O3S
Molecular Weight350.52 g/mol
Exact Mass350.19
IUPAC Name8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid
SMILESCCCCCC(=O)C=Cc1csc(CCCCCCCC(=O)O)c1
InChIInChI=1S/C20H30O3S/c1-2-3-7-10-18(21)14-13-17-15-19(24-16-17)11-8-5-4-6-9-12-20(22)23/h13-16H,2-12H2,1H3,(H,22,23)
InChIKeyKCBYUWPNWYCJRT-UHFFFAOYSA-N
XLogP5.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.52
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
5-butylthiophene-3-carbaldehyde
CID 91750489
(Z)-1-(3-hydroxyphenyl)non-1-en-3-one
CID 92528645
benzene;hexadecanoic acid
CID 162199490
calcium;hydride;nonacosanoic acid
CID 173321722
calcium;dodecanoic acid;hydride
CID 172998116
benzene;decanoic acid
CID 159351150
calcium;hydride;bis(octanoic acid)
CID 174951959
calcium;hydride;tritriacontanoic acid
CID 173321714
bis(decanoic acid);bis(octanoic acid)
CID 160578094

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid?
The IUPAC name of 8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid (CID 70538772) is 8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid.
What is the SMILES notation for 8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid?
The canonical SMILES for 8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid is CCCCCC(=O)C=Cc1csc(CCCCCCCC(=O)O)c1.
What is the InChIKey of 8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid?
The InChIKey is KCBYUWPNWYCJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3S/c1-2-3-7-10-18(21)14-13-17-15-19(24-16-17)11-8-5-4-6-9-12-20(22)23/h13-16H,2-12H2,1H3,(H,22,23).
What are the key properties of 8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid?
8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid has a molecular weight of 350.52 g/mol, XLogP of 5.88, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-oxooct-1-enyl)thiophen-2-yl]octanoic acid is sourced from PubChem (CID 70538772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).