3-tert-butylpenta-1,4-diene

C9H16 — CID 12556609

IUPAC3-tert-butylpenta-1,4-diene
SMILESC=CC(C=C)C(C)(C)C
InChIInChI=1S/C9H16/c1-6-8(7-2)9(3,4)5/h6-8H,1-2H2,3-5H3
InChIKeyFDNYEGORPSLBDI-UHFFFAOYSA-N
MW124.23 g/mol
LogP3.02
Rot. Bonds2

About 3-tert-butylpenta-1,4-diene

3-tert-butylpenta-1,4-diene (PubChem CID 12556609) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 3-tert-butylpenta-1,4-diene.

Molecular Properties

Compound Name3-tert-butylpenta-1,4-diene
PubChem CID12556609
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name3-tert-butylpenta-1,4-diene
SMILESC=CC(C=C)C(C)(C)C
InChIInChI=1S/C9H16/c1-6-8(7-2)9(3,4)5/h6-8H,1-2H2,3-5H3
InChIKeyFDNYEGORPSLBDI-UHFFFAOYSA-N
XLogP3.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-tert-butyl-5-methylhexa-1,4-diene
CID 59105635
(6Z)-5-tert-butylocta-1,3,6-triene
CID 144842160
(3S,4R)-2,2,4-trimethylhex-5-en-3-ol
CID 11182665
2-tert-butyl-N-methylbut-3-en-1-amine
CID 134342155
(1Z)-3-tert-butyl-1-N'-methyl-1-N'-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]penta-1,4-diene-1,1-diamine
CID 89110438
4,4-dimethylpent-1-en-3-yloxy(trimethyl)silane
CID 13307468
but-3-en-2-yltin(3+);tris(2-methylpropan-2-olate)
CID 174192051
tert-butyl(ethenyl)diazene
CID 22726336
(3S)-4-methyl-4-sulfanylpent-1-en-3-ol
CID 90370975
4,4-dimethylpent-1-en-3-yl acetate
CID 12593030
3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene
CID 10908806
tert-butyl-(4,4-dimethylpent-1-en-3-yloxy)-dimethylsilane
CID 14644027

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylpenta-1,4-diene?
The IUPAC name of 3-tert-butylpenta-1,4-diene (CID 12556609) is 3-tert-butylpenta-1,4-diene.
What is the SMILES notation for 3-tert-butylpenta-1,4-diene?
The canonical SMILES for 3-tert-butylpenta-1,4-diene is C=CC(C=C)C(C)(C)C.
What is the InChIKey of 3-tert-butylpenta-1,4-diene?
The InChIKey is FDNYEGORPSLBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-6-8(7-2)9(3,4)5/h6-8H,1-2H2,3-5H3.
What are the key properties of 3-tert-butylpenta-1,4-diene?
3-tert-butylpenta-1,4-diene has a molecular weight of 124.23 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylpenta-1,4-diene is sourced from PubChem (CID 12556609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).