2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-4,4-dimethylpentanoic acid

C21H32O2S — CID 70855412

IUPAC2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-4,4-dimethylpentanoic acid
SMILESCc1sc(C)c(C(CC(C)(C)C)C(=O)O)c1C1=CCC(C)(C)CC1
InChIInChI=1S/C21H32O2S/c1-13-17(15-8-10-21(6,7)11-9-15)18(14(2)24-13)16(19(22)23)12-20(3,4)5/h8,16H,9-12H2,1-7H3,(H,22,23)
InChIKeyXPTWXWBZAHNLNP-UHFFFAOYSA-N
MW348.55 g/mol
LogP6.56
Rot. Bonds4

About 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-4,4-dimethylpentanoic acid

2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-4,4-dimethylpentanoic acid (PubChem CID 70855412) has the molecular formula C21H32O2S and a molecular weight of 348.55 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-4,4-dimethylpentanoic acid
PubChem CID70855412
Molecular FormulaC21H32O2S
Molecular Weight348.55 g/mol
Exact Mass348.21
IUPAC Name2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-4,4-dimethylpentanoic acid
SMILESCc1sc(C)c(C(CC(C)(C)C)C(=O)O)c1C1=CCC(C)(C)CC1
InChIInChI=1S/C21H32O2S/c1-13-17(15-8-10-21(6,7)11-9-15)18(14(2)24-13)16(19(22)23)12-20(3,4)5/h8,16H,9-12H2,1-7H3,(H,22,23)
InChIKeyXPTWXWBZAHNLNP-UHFFFAOYSA-N
XLogP6.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.55
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-4,4-dimethylpentanoic acid (CID 70855412) is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-4,4-dimethylpentanoic acid is Cc1sc(C)c(C(CC(C)(C)C)C(=O)O)c1C1=CCC(C)(C)CC1.
What is the InChIKey of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-4,4-dimethylpentanoic acid?
The InChIKey is XPTWXWBZAHNLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2S/c1-13-17(15-8-10-21(6,7)11-9-15)18(14(2)24-13)16(19(22)23)12-20(3,4)5/h8,16H,9-12H2,1-7H3,(H,22,23).
What are the key properties of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-4,4-dimethylpentanoic acid?
2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-4,4-dimethylpentanoic acid has a molecular weight of 348.55 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 70855412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).