4-methylhepta-1,2,3-triene

C8H12 — CID 123140529

IUPAC4-methylhepta-1,2,3-triene
SMILESC=C=C=C(C)CCC
InChIInChI=1S/C8H12/c1-4-6-8(3)7-5-2/h1,5,7H2,2-3H3
InChIKeyQYSYYRWBKSNECJ-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.67
Rot. Bonds2

About 4-methylhepta-1,2,3-triene

4-methylhepta-1,2,3-triene (PubChem CID 123140529) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 4-methylhepta-1,2,3-triene.

Molecular Properties

Compound Name4-methylhepta-1,2,3-triene
PubChem CID123140529
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name4-methylhepta-1,2,3-triene
SMILESC=C=C=C(C)CCC
InChIInChI=1S/C8H12/c1-4-6-8(3)7-5-2/h1,5,7H2,2-3H3
InChIKeyQYSYYRWBKSNECJ-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-methylhepta-1,2,3-triene?
The IUPAC name of 4-methylhepta-1,2,3-triene (CID 123140529) is 4-methylhepta-1,2,3-triene.
What is the SMILES notation for 4-methylhepta-1,2,3-triene?
The canonical SMILES for 4-methylhepta-1,2,3-triene is C=C=C=C(C)CCC.
What is the InChIKey of 4-methylhepta-1,2,3-triene?
The InChIKey is QYSYYRWBKSNECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-4-6-8(3)7-5-2/h1,5,7H2,2-3H3.
What are the key properties of 4-methylhepta-1,2,3-triene?
4-methylhepta-1,2,3-triene has a molecular weight of 108.18 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhepta-1,2,3-triene is sourced from PubChem (CID 123140529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).