3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid

C11H20O3S — CID 154945274

IUPAC3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid
SMILESCC(C)(C)OC(C=CCCS)CC(=O)O
InChIInChI=1S/C11H20O3S/c1-11(2,3)14-9(8-10(12)13)6-4-5-7-15/h4,6,9,15H,5,7-8H2,1-3H3,(H,12,13)
InChIKeyDXFWIVGKCMHIOR-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.52
Rot. Bonds6

About 3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid

3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid (PubChem CID 154945274) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid
PubChem CID154945274
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid
SMILESCC(C)(C)OC(C=CCCS)CC(=O)O
InChIInChI=1S/C11H20O3S/c1-11(2,3)14-9(8-10(12)13)6-4-5-7-15/h4,6,9,15H,5,7-8H2,1-3H3,(H,12,13)
InChIKeyDXFWIVGKCMHIOR-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate
CID 126677609
3-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid
CID 163288655
3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid
CID 144807783
2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetaldehyde
CID 87848931
(E)-3-hydroxy-N-(4-methyl-2-oxohexan-3-yl)-7-sulfanylhept-4-enamide
CID 126677638
3-(3-sulfanylpropoxycarbonyl)octadec-4-enoic acid
CID 139940819
3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid
CID 54490256
3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid
CID 139946963
4-oxo-3-propan-2-yloxybutanoic acid
CID 177019127
acetic acid;2,2,2-tribromo-1-[(2-methylpropan-2-yl)oxy]ethanol
CID 71341461
2-[(2-methylpropan-2-yl)oxy]pent-3-en-1-ol
CID 141066884
3-chloro-4,4-dimethylpentanoic acid
CID 87203754

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid (CID 154945274) is 3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid is CC(C)(C)OC(C=CCCS)CC(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid?
The InChIKey is DXFWIVGKCMHIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-11(2,3)14-9(8-10(12)13)6-4-5-7-15/h4,6,9,15H,5,7-8H2,1-3H3,(H,12,13).
What are the key properties of 3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid?
3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid has a molecular weight of 232.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid is sourced from PubChem (CID 154945274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).