7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid

C19H30O3S — CID 54320936

IUPAC7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid
SMILESCCCCCC(O)C=Cc1ccc(CCCCCCC(=O)O)s1
InChIInChI=1S/C19H30O3S/c1-2-3-6-9-16(20)12-13-18-15-14-17(23-18)10-7-4-5-8-11-19(21)22/h12-16,20H,2-11H2,1H3,(H,21,22)
InChIKeySRPMQRDOCYPRSI-UHFFFAOYSA-N
MW338.51 g/mol
LogP5.28
Rot. Bonds13

About 7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid

7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid (PubChem CID 54320936) has the molecular formula C19H30O3S and a molecular weight of 338.51 g/mol. Its IUPAC name is 7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid
PubChem CID54320936
Molecular FormulaC19H30O3S
Molecular Weight338.51 g/mol
Exact Mass338.19
IUPAC Name7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid
SMILESCCCCCC(O)C=Cc1ccc(CCCCCCC(=O)O)s1
InChIInChI=1S/C19H30O3S/c1-2-3-6-9-16(20)12-13-18-15-14-17(23-18)10-7-4-5-8-11-19(21)22/h12-16,20H,2-11H2,1H3,(H,21,22)
InChIKeySRPMQRDOCYPRSI-UHFFFAOYSA-N
XLogP5.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.51
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194
(E,10R,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10020286
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375
(E,10S,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10315363
7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid
CID 21406428
8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid
CID 4270643
7-[2-[(E)-3-hydroxyoct-1-enyl]-1H-indol-3-yl]heptanoic acid
CID 6443599
(E,8S)-8-hydroxy-10-(5-oxo-2-pentylcyclopenten-1-yl)dec-9-enoic acid
CID 171116352
6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid
CID 74011646
2-ethenyl-5-hexylthiophene
CID 102047565
(E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid
CID 171116348
decanedioic acid;tetradecane-1,1-diol
CID 175902897

Frequently Asked Questions

What is the IUPAC name of 7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid?
The IUPAC name of 7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid (CID 54320936) is 7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid.
What is the SMILES notation for 7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid?
The canonical SMILES for 7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid is CCCCCC(O)C=Cc1ccc(CCCCCCC(=O)O)s1.
What is the InChIKey of 7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid?
The InChIKey is SRPMQRDOCYPRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3S/c1-2-3-6-9-16(20)12-13-18-15-14-17(23-18)10-7-4-5-8-11-19(21)22/h12-16,20H,2-11H2,1H3,(H,21,22).
What are the key properties of 7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid?
7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid has a molecular weight of 338.51 g/mol, XLogP of 5.28, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid is sourced from PubChem (CID 54320936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).