2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid

C15H24O2S — CID 138747060

IUPAC2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid
SMILESCCCCCCC(C)(CC)c1sccc1C(=O)O
InChIInChI=1S/C15H24O2S/c1-4-6-7-8-10-15(3,5-2)13-12(14(16)17)9-11-18-13/h9,11H,4-8,10H2,1-3H3,(H,16,17)
InChIKeyKSAXJRNHJMMFET-UHFFFAOYSA-N
MW268.42 g/mol
LogP5.08
Rot. Bonds8

About 2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid

2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid (PubChem CID 138747060) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid
PubChem CID138747060
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid
SMILESCCCCCCC(C)(CC)c1sccc1C(=O)O
InChIInChI=1S/C15H24O2S/c1-4-6-7-8-10-15(3,5-2)13-12(14(16)17)9-11-18-13/h9,11H,4-8,10H2,1-3H3,(H,16,17)
InChIKeyKSAXJRNHJMMFET-UHFFFAOYSA-N
XLogP5.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate
CID 138502818
2-(pentylamino)thiophene-3-carboxylic acid
CID 67837297
2-tetradecylthiophene-3-carboxylic acid
CID 67293637
decane;phthalic acid
CID 158763790
2-chloro-5-(3-methylnonan-3-yl)thiophene
CID 139460547
2,3-dihexadecylterephthalic acid
CID 70135464
2,3-di(icosyl)terephthalic acid
CID 89482295
2-nonyl-3-pentylterephthalic acid
CID 122470238
2-propylthiophene-3-carboxylic acid
CID 131595068
4-(1,1-diphenyldecyl)phthalic acid
CID 151631540
2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid
CID 153324580
2-[1-(4-fluorophenyl)-2-hydroxypropan-2-yl]thiophene-3-carboxylic acid
CID 107432653

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid (CID 138747060) is 2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid is CCCCCCC(C)(CC)c1sccc1C(=O)O.
What is the InChIKey of 2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid?
The InChIKey is KSAXJRNHJMMFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-4-6-7-8-10-15(3,5-2)13-12(14(16)17)9-11-18-13/h9,11H,4-8,10H2,1-3H3,(H,16,17).
What are the key properties of 2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid?
2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid has a molecular weight of 268.42 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 138747060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).