4-ethyl-3,4-dimethyl-2-(propylsulfanylmethyl)octa-1,5-diene

C16H30S — CID 123322222

IUPAC4-ethyl-3,4-dimethyl-2-(propylsulfanylmethyl)octa-1,5-diene
SMILESC=C(CSCCC)C(C)C(C)(C=CCC)CC
InChIInChI=1S/C16H30S/c1-7-10-11-16(6,9-3)15(5)14(4)13-17-12-8-2/h10-11,15H,4,7-9,12-13H2,1-3,5-6H3
InChIKeyVRARBSHVBLYUJY-UHFFFAOYSA-N
MW254.48 g/mol
LogP5.70
Rot. Bonds9

About 4-ethyl-3,4-dimethyl-2-(propylsulfanylmethyl)octa-1,5-diene

4-ethyl-3,4-dimethyl-2-(propylsulfanylmethyl)octa-1,5-diene (PubChem CID 123322222) has the molecular formula C16H30S and a molecular weight of 254.48 g/mol. Its IUPAC name is 4-ethyl-3,4-dimethyl-2-(propylsulfanylmethyl)octa-1,5-diene.

Molecular Properties

Compound Name4-ethyl-3,4-dimethyl-2-(propylsulfanylmethyl)octa-1,5-diene
PubChem CID123322222
Molecular FormulaC16H30S
Molecular Weight254.48 g/mol
Exact Mass254.21
IUPAC Name4-ethyl-3,4-dimethyl-2-(propylsulfanylmethyl)octa-1,5-diene
SMILESC=C(CSCCC)C(C)C(C)(C=CCC)CC
InChIInChI=1S/C16H30S/c1-7-10-11-16(6,9-3)15(5)14(4)13-17-12-8-2/h10-11,15H,4,7-9,12-13H2,1-3,5-6H3
InChIKeyVRARBSHVBLYUJY-UHFFFAOYSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.48
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-methyl-1-(3-methylpentan-3-ylamino)hex-3-en-1-ol
CID 146521804
(2R)-3-ethyl-3-methylpent-4-en-2-amine
CID 143354853
(Z)-5-(2-fluoroethyl)-5,6-dimethylhept-3-ene
CID 167049947
2-[(Z)-but-1-enyl]sulfanyl-4-methylpent-1-ene
CID 166851183
3-methyl-4-propylsulfanylbut-1-ene
CID 90951175
trifluoro(3-propylsulfanylprop-1-en-2-yl)boranuide
CID 106746894
(5Z)-4,4-dimethylocta-1,5-dien-3-ol
CID 173450369
3-ethyl-2,3-dimethylpenta-1,4-diene
CID 123241142
2-but-1-enyl-2,4-dimethyl-4-propylpentane-1,3,5-triol
CID 123536516
hex-3-enyl 3-oxo-4-propylsulfanylbutanoate
CID 54232258
(E)-2,2-dimethylhex-3-ene
CID 5357261
N-(1-amino-2,3-dimethylbutan-2-yl)-2-propylsulfanylacetamide
CID 119606876

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,4-dimethyl-2-(propylsulfanylmethyl)octa-1,5-diene?
The IUPAC name of 4-ethyl-3,4-dimethyl-2-(propylsulfanylmethyl)octa-1,5-diene (CID 123322222) is 4-ethyl-3,4-dimethyl-2-(propylsulfanylmethyl)octa-1,5-diene.
What is the SMILES notation for 4-ethyl-3,4-dimethyl-2-(propylsulfanylmethyl)octa-1,5-diene?
The canonical SMILES for 4-ethyl-3,4-dimethyl-2-(propylsulfanylmethyl)octa-1,5-diene is C=C(CSCCC)C(C)C(C)(C=CCC)CC.
What is the InChIKey of 4-ethyl-3,4-dimethyl-2-(propylsulfanylmethyl)octa-1,5-diene?
The InChIKey is VRARBSHVBLYUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30S/c1-7-10-11-16(6,9-3)15(5)14(4)13-17-12-8-2/h10-11,15H,4,7-9,12-13H2,1-3,5-6H3.
What are the key properties of 4-ethyl-3,4-dimethyl-2-(propylsulfanylmethyl)octa-1,5-diene?
4-ethyl-3,4-dimethyl-2-(propylsulfanylmethyl)octa-1,5-diene has a molecular weight of 254.48 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,4-dimethyl-2-(propylsulfanylmethyl)octa-1,5-diene is sourced from PubChem (CID 123322222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).