3-tert-butyl-2,3-dimethylpent-4-enethial

C11H20S — CID 155297348

IUPAC3-tert-butyl-2,3-dimethylpent-4-enethial
SMILESC=CC(C)(C(C)C=S)C(C)(C)C
InChIInChI=1S/C11H20S/c1-7-11(6,9(2)8-12)10(3,4)5/h7-9H,1H2,2-6H3
InChIKeyIRHZVFZUDPHNEM-UHFFFAOYSA-N
MW184.35 g/mol
LogP3.86
Rot. Bonds3

About 3-tert-butyl-2,3-dimethylpent-4-enethial

3-tert-butyl-2,3-dimethylpent-4-enethial (PubChem CID 155297348) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 3-tert-butyl-2,3-dimethylpent-4-enethial.

Molecular Properties

Compound Name3-tert-butyl-2,3-dimethylpent-4-enethial
PubChem CID155297348
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name3-tert-butyl-2,3-dimethylpent-4-enethial
SMILESC=CC(C)(C(C)C=S)C(C)(C)C
InChIInChI=1S/C11H20S/c1-7-11(6,9(2)8-12)10(3,4)5/h7-9H,1H2,2-6H3
InChIKeyIRHZVFZUDPHNEM-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,3-di(propan-2-yl)-2H-thiophene
CID 58055896
4,4-Di(propan-2-yl)-2,3-dihydrothiopyran
CID 58055974
4-Methyl-4-propan-2-yl-2,3-dihydrothiopyran
CID 68060340
(Z)-1-(2,3-dimethylpentan-3-ylsulfanyl)-3,3-dimethylpent-1-ene
CID 88244992
2,3-Dimethylhex-5-ene-1-thiol
CID 88878108
3,3,4-Trimethyl-6-propylsulfanylhex-1-ene
CID 91011237
[(Z)-5,5-dimethylhex-1-enyl]-ethyl-(3-methylbutan-2-ylidene)-lambda4-sulfane
CID 123239288
(3R)-2,3,4,4-tetramethyl-2,3-dihydrothiopyran
CID 141795742
S-[(Z)-3-ethyl-4,4-dimethylpent-1-enyl]thiohydroxylamine
CID 156045003
3-Propan-2-ylhex-5-en-2-yl thiohypoiodite
CID 167281102
5-Ethenyl-4-ethyl-4-propan-2-yldithiane
CID 169266938
4,5-Bis(ethenyl)-4-propan-2-yldithiane
CID 169266946

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,3-dimethylpent-4-enethial?
The IUPAC name of 3-tert-butyl-2,3-dimethylpent-4-enethial (CID 155297348) is 3-tert-butyl-2,3-dimethylpent-4-enethial.
What is the SMILES notation for 3-tert-butyl-2,3-dimethylpent-4-enethial?
The canonical SMILES for 3-tert-butyl-2,3-dimethylpent-4-enethial is C=CC(C)(C(C)C=S)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2,3-dimethylpent-4-enethial?
The InChIKey is IRHZVFZUDPHNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-7-11(6,9(2)8-12)10(3,4)5/h7-9H,1H2,2-6H3.
What are the key properties of 3-tert-butyl-2,3-dimethylpent-4-enethial?
3-tert-butyl-2,3-dimethylpent-4-enethial has a molecular weight of 184.35 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,3-dimethylpent-4-enethial is sourced from PubChem (CID 155297348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).