5-methylhepta-1,3-diene

C8H14 — CID 54042022

IUPAC5-methylhepta-1,3-diene
SMILESC=CC=CC(C)CC
InChIInChI=1S/C8H14/c1-4-6-7-8(3)5-2/h4,6-8H,1,5H2,2-3H3
InChIKeyLNAHUAJWAXJROY-UHFFFAOYSA-N
MW110.20 g/mol
LogP2.77
Rot. Bonds3

About 5-methylhepta-1,3-diene

5-methylhepta-1,3-diene (PubChem CID 54042022) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is 5-methylhepta-1,3-diene.

Molecular Properties

Compound Name5-methylhepta-1,3-diene
PubChem CID54042022
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name5-methylhepta-1,3-diene
SMILESC=CC=CC(C)CC
InChIInChI=1S/C8H14/c1-4-6-7-8(3)5-2/h4,6-8H,1,5H2,2-3H3
InChIKeyLNAHUAJWAXJROY-UHFFFAOYSA-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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylhepta-1,3-diene?
The IUPAC name of 5-methylhepta-1,3-diene (CID 54042022) is 5-methylhepta-1,3-diene.
What is the SMILES notation for 5-methylhepta-1,3-diene?
The canonical SMILES for 5-methylhepta-1,3-diene is C=CC=CC(C)CC.
What is the InChIKey of 5-methylhepta-1,3-diene?
The InChIKey is LNAHUAJWAXJROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-4-6-7-8(3)5-2/h4,6-8H,1,5H2,2-3H3.
What are the key properties of 5-methylhepta-1,3-diene?
5-methylhepta-1,3-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 5-methylhepta-1,3-diene is sourced from PubChem (CID 54042022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).