(5E)-4-methylhepta-1,5-diene

C8H14 — CID 5365804

IUPAC(5E)-4-methylhepta-1,5-diene
SMILESC=CCC(C)/C=C/C
InChIInChI=1S/C8H14/c1-4-6-8(3)7-5-2/h4-5,7-8H,1,6H2,2-3H3/b7-5+
InChIKeyITKKJSFRRSLPHX-FNORWQNLSA-N
MW110.20 g/mol
LogP2.77
Rot. Bonds3

About (5E)-4-methylhepta-1,5-diene

(5E)-4-methylhepta-1,5-diene (PubChem CID 5365804) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is (5E)-4-methylhepta-1,5-diene.

Molecular Properties

Compound Name(5E)-4-methylhepta-1,5-diene
PubChem CID5365804
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name(5E)-4-methylhepta-1,5-diene
SMILESC=CCC(C)/C=C/C
InChIInChI=1S/C8H14/c1-4-6-8(3)7-5-2/h4-5,7-8H,1,6H2,2-3H3/b7-5+
InChIKeyITKKJSFRRSLPHX-FNORWQNLSA-N
XLogP2.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.20
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-4-methylhepta-1,5-diene?
The IUPAC name of (5E)-4-methylhepta-1,5-diene (CID 5365804) is (5E)-4-methylhepta-1,5-diene.
What is the SMILES notation for (5E)-4-methylhepta-1,5-diene?
The canonical SMILES for (5E)-4-methylhepta-1,5-diene is C=CCC(C)/C=C/C.
What is the InChIKey of (5E)-4-methylhepta-1,5-diene?
The InChIKey is ITKKJSFRRSLPHX-FNORWQNLSA-N. The full InChI is InChI=1S/C8H14/c1-4-6-8(3)7-5-2/h4-5,7-8H,1,6H2,2-3H3/b7-5+.
What are the key properties of (5E)-4-methylhepta-1,5-diene?
(5E)-4-methylhepta-1,5-diene has a molecular weight of 110.20 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-methylhepta-1,5-diene is sourced from PubChem (CID 5365804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).