3-methylpenta-1,2,4-trienylcyclopropane

C9H12 — CID 123326303

IUPAC3-methylpenta-1,2,4-trienylcyclopropane
SMILESC=CC(C)=C=CC1CC1
InChIInChI=1S/C9H12/c1-3-8(2)4-5-9-6-7-9/h3,5,9H,1,6-7H2,2H3
InChIKeyKPZZEIVNOPGYIN-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.68
Rot. Bonds2

About 3-methylpenta-1,2,4-trienylcyclopropane

3-methylpenta-1,2,4-trienylcyclopropane (PubChem CID 123326303) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 3-methylpenta-1,2,4-trienylcyclopropane.

Molecular Properties

Compound Name3-methylpenta-1,2,4-trienylcyclopropane
PubChem CID123326303
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name3-methylpenta-1,2,4-trienylcyclopropane
SMILESC=CC(C)=C=CC1CC1
InChIInChI=1S/C9H12/c1-3-8(2)4-5-9-6-7-9/h3,5,9H,1,6-7H2,2H3
InChIKeyKPZZEIVNOPGYIN-UHFFFAOYSA-N
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.68
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 3-methylpenta-1,2,4-trienylcyclopropane?
The IUPAC name of 3-methylpenta-1,2,4-trienylcyclopropane (CID 123326303) is 3-methylpenta-1,2,4-trienylcyclopropane.
What is the SMILES notation for 3-methylpenta-1,2,4-trienylcyclopropane?
The canonical SMILES for 3-methylpenta-1,2,4-trienylcyclopropane is C=CC(C)=C=CC1CC1.
What is the InChIKey of 3-methylpenta-1,2,4-trienylcyclopropane?
The InChIKey is KPZZEIVNOPGYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-3-8(2)4-5-9-6-7-9/h3,5,9H,1,6-7H2,2H3.
What are the key properties of 3-methylpenta-1,2,4-trienylcyclopropane?
3-methylpenta-1,2,4-trienylcyclopropane has a molecular weight of 120.19 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpenta-1,2,4-trienylcyclopropane is sourced from PubChem (CID 123326303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).