2-[(3E)-hexa-3,5-dien-1-ynyl]-5,6-dimethylidenecyclohexa-1,3-diene

C14H12 — CID 142398110

IUPAC2-[(3E)-hexa-3,5-dien-1-ynyl]-5,6-dimethylidenecyclohexa-1,3-diene
SMILESC=C/C=C/C#Cc1ccc(=C)c(=C)c1
InChIInChI=1S/C14H12/c1-4-5-6-7-8-14-10-9-12(2)13(3)11-14/h4-6,9-11H,1-3H2/b6-5+
InChIKeyYCEZDHFREGVBPH-AATRIKPKSA-N
MW180.25 g/mol
LogP1.60
Rot. Bonds1

About 2-[(3E)-hexa-3,5-dien-1-ynyl]-5,6-dimethylidenecyclohexa-1,3-diene

2-[(3E)-hexa-3,5-dien-1-ynyl]-5,6-dimethylidenecyclohexa-1,3-diene (PubChem CID 142398110) has the molecular formula C14H12 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-[(3E)-hexa-3,5-dien-1-ynyl]-5,6-dimethylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[(3E)-hexa-3,5-dien-1-ynyl]-5,6-dimethylidenecyclohexa-1,3-diene
PubChem CID142398110
Molecular FormulaC14H12
Molecular Weight180.25 g/mol
Exact Mass180.09
IUPAC Name2-[(3E)-hexa-3,5-dien-1-ynyl]-5,6-dimethylidenecyclohexa-1,3-diene
SMILESC=C/C=C/C#Cc1ccc(=C)c(=C)c1
InChIInChI=1S/C14H12/c1-4-5-6-7-8-14-10-9-12(2)13(3)11-14/h4-6,9-11H,1-3H2/b6-5+
InChIKeyYCEZDHFREGVBPH-AATRIKPKSA-N
XLogP1.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-3,5-dien-1-ynyl]-5,6-dimethylidenecyclohexa-1,3-diene?
The IUPAC name of 2-[(3E)-hexa-3,5-dien-1-ynyl]-5,6-dimethylidenecyclohexa-1,3-diene (CID 142398110) is 2-[(3E)-hexa-3,5-dien-1-ynyl]-5,6-dimethylidenecyclohexa-1,3-diene.
What is the SMILES notation for 2-[(3E)-hexa-3,5-dien-1-ynyl]-5,6-dimethylidenecyclohexa-1,3-diene?
The canonical SMILES for 2-[(3E)-hexa-3,5-dien-1-ynyl]-5,6-dimethylidenecyclohexa-1,3-diene is C=C/C=C/C#Cc1ccc(=C)c(=C)c1.
What is the InChIKey of 2-[(3E)-hexa-3,5-dien-1-ynyl]-5,6-dimethylidenecyclohexa-1,3-diene?
The InChIKey is YCEZDHFREGVBPH-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12/c1-4-5-6-7-8-14-10-9-12(2)13(3)11-14/h4-6,9-11H,1-3H2/b6-5+.
What are the key properties of 2-[(3E)-hexa-3,5-dien-1-ynyl]-5,6-dimethylidenecyclohexa-1,3-diene?
2-[(3E)-hexa-3,5-dien-1-ynyl]-5,6-dimethylidenecyclohexa-1,3-diene has a molecular weight of 180.25 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-3,5-dien-1-ynyl]-5,6-dimethylidenecyclohexa-1,3-diene is sourced from PubChem (CID 142398110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).