7-thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

C20H24O4S — CID 15616470

IUPAC7-thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2cccs2)=C(C)C1=O
InChIInChI=1S/C20H24O4S/c1-12-13(2)20(24)18(14(3)19(12)23)15(16-9-7-11-25-16)8-5-4-6-10-17(21)22/h7,9,11,15H,4-6,8,10H2,1-3H3,(H,21,22)
InChIKeyVLMWJPBYPKMRMA-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.67
Rot. Bonds8

About 7-thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

7-thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid (PubChem CID 15616470) has the molecular formula C20H24O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is 7-thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
PubChem CID15616470
Molecular FormulaC20H24O4S
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Name7-thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2cccs2)=C(C)C1=O
InChIInChI=1S/C20H24O4S/c1-12-13(2)20(24)18(14(3)19(12)23)15(16-9-7-11-25-16)8-5-4-6-10-17(21)22/h7,9,11,15H,4-6,8,10H2,1-3H3,(H,21,22)
InChIKeyVLMWJPBYPKMRMA-UHFFFAOYSA-N
XLogP4.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The IUPAC name of 7-thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid (CID 15616470) is 7-thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid.
What is the SMILES notation for 7-thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The canonical SMILES for 7-thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid is CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2cccs2)=C(C)C1=O.
What is the InChIKey of 7-thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The InChIKey is VLMWJPBYPKMRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4S/c1-12-13(2)20(24)18(14(3)19(12)23)15(16-9-7-11-25-16)8-5-4-6-10-17(21)22/h7,9,11,15H,4-6,8,10H2,1-3H3,(H,21,22).
What are the key properties of 7-thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
7-thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid has a molecular weight of 360.48 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid is sourced from PubChem (CID 15616470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).