2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid

C22H30O2S — CID 15667459

IUPAC2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
SMILESCC(C)(CCCCCc1ccc(CCCc2ccccc2)s1)C(=O)O
InChIInChI=1S/C22H30O2S/c1-22(2,21(23)24)17-8-4-7-13-19-15-16-20(25-19)14-9-12-18-10-5-3-6-11-18/h3,5-6,10-11,15-16H,4,7-9,12-14,17H2,1-2H3,(H,23,24)
InChIKeyCNJIOUGCYDIJDS-UHFFFAOYSA-N
MW358.55 g/mol
LogP6.14
Rot. Bonds11

About 2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid

2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid (PubChem CID 15667459) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is 2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
PubChem CID15667459
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
SMILESCC(C)(CCCCCc1ccc(CCCc2ccccc2)s1)C(=O)O
InChIInChI=1S/C22H30O2S/c1-22(2,21(23)24)17-8-4-7-13-19-15-16-20(25-19)14-9-12-18-10-5-3-6-11-18/h3,5-6,10-11,15-16H,4,7-9,12-14,17H2,1-2H3,(H,23,24)
InChIKeyCNJIOUGCYDIJDS-UHFFFAOYSA-N
XLogP6.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 56.14
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

7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
2-(3,3-dimethylbutyl)-5-(3-phenylpropyl)thiophene
CID 88505006
7-[5-(3-phenylpropyl)thiophen-2-yl]heptanamide
CID 15667483
7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid
CID 164594943
N,N,2,2-tetramethyl-7-phenylheptanamide
CID 142211557
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
sodium;hydride;5-[5-(6-phenylhexyl)thiophen-2-yl]pentanoic acid
CID 173398907
8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane
CID 167622664
2-tert-butyl-2-(5-phenylpentyl)propanedioic acid
CID 139782915
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
CID 139937428
5-[5-[(Z)-2-[5-(4-carboxy-4-methylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid
CID 59984648
8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
CID 164594987

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The IUPAC name of 2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid (CID 15667459) is 2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid.
What is the SMILES notation for 2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The canonical SMILES for 2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid is CC(C)(CCCCCc1ccc(CCCc2ccccc2)s1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
The InChIKey is CNJIOUGCYDIJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S/c1-22(2,21(23)24)17-8-4-7-13-19-15-16-20(25-19)14-9-12-18-10-5-3-6-11-18/h3,5-6,10-11,15-16H,4,7-9,12-14,17H2,1-2H3,(H,23,24).
What are the key properties of 2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid?
2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid has a molecular weight of 358.55 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid is sourced from PubChem (CID 15667459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).