(3S)-3-tert-butyl-5-methylhexa-1,4-diene

C11H20 — CID 59105635

IUPAC(3S)-3-tert-butyl-5-methylhexa-1,4-diene
SMILESC=C[C@@H](C=C(C)C)C(C)(C)C
InChIInChI=1S/C11H20/c1-7-10(8-9(2)3)11(4,5)6/h7-8,10H,1H2,2-6H3/t10-/m0/s1
InChIKeyYMIWIKHHRKUPEG-JTQLQIEISA-N
MW152.28 g/mol
LogP3.80
Rot. Bonds2

About (3S)-3-tert-butyl-5-methylhexa-1,4-diene

(3S)-3-tert-butyl-5-methylhexa-1,4-diene (PubChem CID 59105635) has the molecular formula C11H20 and a molecular weight of 152.28 g/mol. Its IUPAC name is (3S)-3-tert-butyl-5-methylhexa-1,4-diene.

Molecular Properties

Compound Name(3S)-3-tert-butyl-5-methylhexa-1,4-diene
PubChem CID59105635
Molecular FormulaC11H20
Molecular Weight152.28 g/mol
Exact Mass152.16
IUPAC Name(3S)-3-tert-butyl-5-methylhexa-1,4-diene
SMILESC=C[C@@H](C=C(C)C)C(C)(C)C
InChIInChI=1S/C11H20/c1-7-10(8-9(2)3)11(4,5)6/h7-8,10H,1H2,2-6H3/t10-/m0/s1
InChIKeyYMIWIKHHRKUPEG-JTQLQIEISA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 53.80
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

3-tert-butylpenta-1,4-diene
CID 12556609
2,6,6,9-tetramethyl-7-(2-methylprop-1-enyl)deca-2,4,8-triene
CID 85113216
(4R)-2,4,5,5-tetramethylhex-2-ene
CID 172513214
(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
N,N,5-trimethylhexa-1,4-dien-3-amine
CID 126639086
(4R)-4-methoxy-2,5,5-trimethylhex-2-ene
CID 135046024
CID 174104009
CID 174104009
2,6-dimethylocta-2,7-dien-4-ol
CID 15596211
(3S,4R)-2,2,4-trimethylhex-5-en-3-ol
CID 11182665
4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate
CID 10750404
4,4-dimethylpent-1-en-3-yl acetate
CID 12593030
2-prop-2-enoyloxyethyl 2-tert-butyl-4-methylpent-3-enoate
CID 89020889

Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-5-methylhexa-1,4-diene?
The IUPAC name of (3S)-3-tert-butyl-5-methylhexa-1,4-diene (CID 59105635) is (3S)-3-tert-butyl-5-methylhexa-1,4-diene.
What is the SMILES notation for (3S)-3-tert-butyl-5-methylhexa-1,4-diene?
The canonical SMILES for (3S)-3-tert-butyl-5-methylhexa-1,4-diene is C=C[C@@H](C=C(C)C)C(C)(C)C.
What is the InChIKey of (3S)-3-tert-butyl-5-methylhexa-1,4-diene?
The InChIKey is YMIWIKHHRKUPEG-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20/c1-7-10(8-9(2)3)11(4,5)6/h7-8,10H,1H2,2-6H3/t10-/m0/s1.
What are the key properties of (3S)-3-tert-butyl-5-methylhexa-1,4-diene?
(3S)-3-tert-butyl-5-methylhexa-1,4-diene has a molecular weight of 152.28 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-5-methylhexa-1,4-diene is sourced from PubChem (CID 59105635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).