hex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene

C20H36 — CID 6449801

IUPAChex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene
SMILESC=CC/C(C)=C/C.C=CCC=C(C)C.C=CCCCC
InChIInChI=1S/2C7H12.C6H12/c1-4-5-6-7(2)3;1-4-6-7(3)5-2;1-3-5-6-4-2/h4,6H,1,5H2,2-3H3;4-5H,1,6H2,2-3H3;3H,1,4-6H2,2H3/b;7-5+;
InChIKeyCNVLZIITFNQVDE-QVSSGMAGSA-N
MW276.51 g/mol
LogP7.42
Rot. Bonds7

About hex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene

hex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene (PubChem CID 6449801) has the molecular formula C20H36 and a molecular weight of 276.51 g/mol. Its IUPAC name is hex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene.

Molecular Properties

Compound Namehex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene
PubChem CID6449801
Molecular FormulaC20H36
Molecular Weight276.51 g/mol
Exact Mass276.28
IUPAC Namehex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene
SMILESC=CC/C(C)=C/C.C=CCC=C(C)C.C=CCCCC
InChIInChI=1S/2C7H12.C6H12/c1-4-5-6-7(2)3;1-4-6-7(3)5-2;1-3-5-6-4-2/h4,6H,1,5H2,2-3H3;4-5H,1,6H2,2-3H3;3H,1,4-6H2,2H3/b;7-5+;
InChIKeyCNVLZIITFNQVDE-QVSSGMAGSA-N
XLogP7.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.51
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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(4E)-5-methylundeca-1,4-diene
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Frequently Asked Questions

What is the IUPAC name of hex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene?
The IUPAC name of hex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene (CID 6449801) is hex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene.
What is the SMILES notation for hex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene?
The canonical SMILES for hex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene is C=CC/C(C)=C/C.C=CCC=C(C)C.C=CCCCC.
What is the InChIKey of hex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene?
The InChIKey is CNVLZIITFNQVDE-QVSSGMAGSA-N. The full InChI is InChI=1S/2C7H12.C6H12/c1-4-5-6-7(2)3;1-4-6-7(3)5-2;1-3-5-6-4-2/h4,6H,1,5H2,2-3H3;4-5H,1,6H2,2-3H3;3H,1,4-6H2,2H3/b;7-5+;.
What are the key properties of hex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene?
hex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene has a molecular weight of 276.51 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-ene;(4E)-4-methylhexa-1,4-diene;5-methylhexa-1,4-diene is sourced from PubChem (CID 6449801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).