2,2-dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal

C14H26O2S — CID 123533430

IUPAC2,2-dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal
SMILESC=C(C)SCCC(C)(C)OCCC(C)(C)C=O
InChIInChI=1S/C14H26O2S/c1-12(2)17-10-8-14(5,6)16-9-7-13(3,4)11-15/h11H,1,7-10H2,2-6H3
InChIKeyPZKWVFOYEUFZGV-UHFFFAOYSA-N
MW258.43 g/mol
LogP4.05
Rot. Bonds9

About 2,2-dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal

2,2-dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal (PubChem CID 123533430) has the molecular formula C14H26O2S and a molecular weight of 258.43 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal
PubChem CID123533430
Molecular FormulaC14H26O2S
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name2,2-dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal
SMILESC=C(C)SCCC(C)(C)OCCC(C)(C)C=O
InChIInChI=1S/C14H26O2S/c1-12(2)17-10-8-14(5,6)16-9-7-13(3,4)11-15/h11H,1,7-10H2,2-6H3
InChIKeyPZKWVFOYEUFZGV-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(2-methoxyethyl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanethioate
CID 89371270
S-[3-(3,3-dimethyl-4-oxobutoxy)-3-methylbutyl] ethanethioate
CID 123292360

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal?
The IUPAC name of 2,2-dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal (CID 123533430) is 2,2-dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal.
What is the SMILES notation for 2,2-dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal?
The canonical SMILES for 2,2-dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal is C=C(C)SCCC(C)(C)OCCC(C)(C)C=O.
What is the InChIKey of 2,2-dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal?
The InChIKey is PZKWVFOYEUFZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S/c1-12(2)17-10-8-14(5,6)16-9-7-13(3,4)11-15/h11H,1,7-10H2,2-6H3.
What are the key properties of 2,2-dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal?
2,2-dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal has a molecular weight of 258.43 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-methyl-4-prop-1-en-2-ylsulfanylbutan-2-yl)oxybutanal is sourced from PubChem (CID 123533430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).