3,4-dimethylhexa-1,4,5-trien-2-ylcyclopropane

C11H16 — CID 123939025

IUPAC3,4-dimethylhexa-1,4,5-trien-2-ylcyclopropane
SMILESC=C=C(C)C(C)C(=C)C1CC1
InChIInChI=1S/C11H16/c1-5-8(2)9(3)10(4)11-6-7-11/h9,11H,1,4,6-7H2,2-3H3
InChIKeyZFABHHGXNVWKBU-UHFFFAOYSA-N
MW148.25 g/mol
LogP3.32
Rot. Bonds3

About 3,4-dimethylhexa-1,4,5-trien-2-ylcyclopropane

3,4-dimethylhexa-1,4,5-trien-2-ylcyclopropane (PubChem CID 123939025) has the molecular formula C11H16 and a molecular weight of 148.25 g/mol. Its IUPAC name is 3,4-dimethylhexa-1,4,5-trien-2-ylcyclopropane.

Molecular Properties

Compound Name3,4-dimethylhexa-1,4,5-trien-2-ylcyclopropane
PubChem CID123939025
Molecular FormulaC11H16
Molecular Weight148.25 g/mol
Exact Mass148.13
IUPAC Name3,4-dimethylhexa-1,4,5-trien-2-ylcyclopropane
SMILESC=C=C(C)C(C)C(=C)C1CC1
InChIInChI=1S/C11H16/c1-5-8(2)9(3)10(4)11-6-7-11/h9,11H,1,4,6-7H2,2-3H3
InChIKeyZFABHHGXNVWKBU-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 53.32
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 3,4-dimethylhexa-1,4,5-trien-2-ylcyclopropane?
The IUPAC name of 3,4-dimethylhexa-1,4,5-trien-2-ylcyclopropane (CID 123939025) is 3,4-dimethylhexa-1,4,5-trien-2-ylcyclopropane.
What is the SMILES notation for 3,4-dimethylhexa-1,4,5-trien-2-ylcyclopropane?
The canonical SMILES for 3,4-dimethylhexa-1,4,5-trien-2-ylcyclopropane is C=C=C(C)C(C)C(=C)C1CC1.
What is the InChIKey of 3,4-dimethylhexa-1,4,5-trien-2-ylcyclopropane?
The InChIKey is ZFABHHGXNVWKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16/c1-5-8(2)9(3)10(4)11-6-7-11/h9,11H,1,4,6-7H2,2-3H3.
What are the key properties of 3,4-dimethylhexa-1,4,5-trien-2-ylcyclopropane?
3,4-dimethylhexa-1,4,5-trien-2-ylcyclopropane has a molecular weight of 148.25 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylhexa-1,4,5-trien-2-ylcyclopropane is sourced from PubChem (CID 123939025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).