5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid

C23H38O3S — CID 21441818

IUPAC5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid
SMILESCCCCCCCC/C=C/CCCCCCCCOc1ccc(C(=O)O)s1
InChIInChI=1S/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-19-18-21(27-22)23(24)25/h9-10,18-19H,2-8,11-17,20H2,1H3,(H,24,25)/b10-9+
InChIKeyUOKKMYMQGVNTSQ-MDZDMXLPSA-N
MW394.62 g/mol
LogP7.86
Rot. Bonds18

About 5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid

5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid (PubChem CID 21441818) has the molecular formula C23H38O3S and a molecular weight of 394.62 g/mol. Its IUPAC name is 5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid
PubChem CID21441818
Molecular FormulaC23H38O3S
Molecular Weight394.62 g/mol
Exact Mass394.25
IUPAC Name5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid
SMILESCCCCCCCC/C=C/CCCCCCCCOc1ccc(C(=O)O)s1
InChIInChI=1S/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-19-18-21(27-22)23(24)25/h9-10,18-19H,2-8,11-17,20H2,1H3,(H,24,25)/b10-9+
InChIKeyUOKKMYMQGVNTSQ-MDZDMXLPSA-N
XLogP7.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.62
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
3-ethyl-2-octadec-9-enoxybenzoic acid
CID 70303755
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
carbonic acid;(Z)-octadec-9-ene
CID 87599003
CID 70492452
CID 70492452
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
bis[(Z)-octadec-9-enoxy]phosphane
CID 88561354
2-bromo-5-dodecoxythiophene
CID 151403280
acetic acid;(E)-tetradec-7-ene
CID 174697247

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid (CID 21441818) is 5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid is CCCCCCCC/C=C/CCCCCCCCOc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid?
The InChIKey is UOKKMYMQGVNTSQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-19-18-21(27-22)23(24)25/h9-10,18-19H,2-8,11-17,20H2,1H3,(H,24,25)/b10-9+.
What are the key properties of 5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid?
5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid has a molecular weight of 394.62 g/mol, XLogP of 7.86, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 21441818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).