7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid

C18H28O3S — CID 171076285

IUPAC7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid
SMILESCc1cccc(C(CCCC(C)(C)CSCCO)C(=O)O)c1
InChIInChI=1S/C18H28O3S/c1-14-6-4-7-15(12-14)16(17(20)21)8-5-9-18(2,3)13-22-11-10-19/h4,6-7,12,16,19H,5,8-11,13H2,1-3H3,(H,20,21)
InChIKeyKGJRUBCCNLUMGK-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.09
Rot. Bonds10

About 7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid

7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid (PubChem CID 171076285) has the molecular formula C18H28O3S and a molecular weight of 324.49 g/mol. Its IUPAC name is 7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid.

Molecular Properties

Compound Name7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid
PubChem CID171076285
Molecular FormulaC18H28O3S
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid
SMILESCc1cccc(C(CCCC(C)(C)CSCCO)C(=O)O)c1
InChIInChI=1S/C18H28O3S/c1-14-6-4-7-15(12-14)16(17(20)21)8-5-9-18(2,3)13-22-11-10-19/h4,6-7,12,16,19H,5,8-11,13H2,1-3H3,(H,20,21)
InChIKeyKGJRUBCCNLUMGK-UHFFFAOYSA-N
XLogP4.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
CID 79437191
7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid
CID 171076591
2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 79437094
(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
CID 176716064
2-(3-methylphenyl)-4-phenylbutanoic acid
CID 79436887
4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
CID 79436746
2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid
CID 79436322
2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid
CID 106727832
2-(3-methylphenyl)-3-trimethylsilylpropanoic acid
CID 106322983
5-hydroxy-2-phenylpentanoic acid
CID 79006638
3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid
CID 105464052
(2R)-4-methoxy-2-(3-methylphenyl)-4-oxobutanoic acid
CID 159328207

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid?
The IUPAC name of 7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid (CID 171076285) is 7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid.
What is the SMILES notation for 7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid?
The canonical SMILES for 7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid is Cc1cccc(C(CCCC(C)(C)CSCCO)C(=O)O)c1.
What is the InChIKey of 7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid?
The InChIKey is KGJRUBCCNLUMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S/c1-14-6-4-7-15(12-14)16(17(20)21)8-5-9-18(2,3)13-22-11-10-19/h4,6-7,12,16,19H,5,8-11,13H2,1-3H3,(H,20,21).
What are the key properties of 7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid?
7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid has a molecular weight of 324.49 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid is sourced from PubChem (CID 171076285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).