7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoic acid

C18H28O2S — CID 71098292

IUPAC7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoic acid
SMILESCC/C=C\C1(CCCCCC(SC)C(=O)O)C=CCC=C1
InChIInChI=1S/C18H28O2S/c1-3-4-12-18(14-9-6-10-15-18)13-8-5-7-11-16(21-2)17(19)20/h4,9-10,12,14-16H,3,5-8,11,13H2,1-2H3,(H,19,20)/b12-4-
InChIKeyJSGXKTRUNHZCQZ-QCDXTXTGSA-N
MW308.49 g/mol
LogP5.22
Rot. Bonds10

About 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoic acid

7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoic acid (PubChem CID 71098292) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoic acid.

Molecular Properties

Compound Name7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoic acid
PubChem CID71098292
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoic acid
SMILESCC/C=C\C1(CCCCCC(SC)C(=O)O)C=CCC=C1
InChIInChI=1S/C18H28O2S/c1-3-4-12-18(14-9-6-10-15-18)13-8-5-7-11-16(21-2)17(19)20/h4,9-10,12,14-16H,3,5-8,11,13H2,1-2H3,(H,19,20)/b12-4-
InChIKeyJSGXKTRUNHZCQZ-QCDXTXTGSA-N
XLogP5.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoic acid?
The IUPAC name of 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoic acid (CID 71098292) is 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoic acid.
What is the SMILES notation for 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoic acid?
The canonical SMILES for 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoic acid is CC/C=C\C1(CCCCCC(SC)C(=O)O)C=CCC=C1.
What is the InChIKey of 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoic acid?
The InChIKey is JSGXKTRUNHZCQZ-QCDXTXTGSA-N. The full InChI is InChI=1S/C18H28O2S/c1-3-4-12-18(14-9-6-10-15-18)13-8-5-7-11-16(21-2)17(19)20/h4,9-10,12,14-16H,3,5-8,11,13H2,1-2H3,(H,19,20)/b12-4-.
What are the key properties of 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoic acid?
7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoic acid has a molecular weight of 308.49 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoic acid is sourced from PubChem (CID 71098292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).