(4E)-hexa-1,4-diene;tricyclo[5.2.1.02,6]deca-3,8-diene

C16H22 — CID 18795210

IUPAC(4E)-hexa-1,4-diene;tricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=CC2C3C=CC(C3)C2C1.C=CC/C=C/C
InChIInChI=1S/C10H12.C6H10/c1-2-9-7-4-5-8(6-7)10(9)3-1;1-3-5-6-4-2/h1-2,4-5,7-10H,3,6H2;3-4,6H,1,5H2,2H3/b;6-4+
InChIKeyGMELSSYNVBYUIL-DVXCEAISSA-N
MW214.35 g/mol
LogP4.52
Rot. Bonds2

About (4E)-hexa-1,4-diene;tricyclo[5.2.1.02,6]deca-3,8-diene

(4E)-hexa-1,4-diene;tricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 18795210) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is (4E)-hexa-1,4-diene;tricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Name(4E)-hexa-1,4-diene;tricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID18795210
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name(4E)-hexa-1,4-diene;tricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=CC2C3C=CC(C3)C2C1.C=CC/C=C/C
InChIInChI=1S/C10H12.C6H10/c1-2-9-7-4-5-8(6-7)10(9)3-1;1-3-5-6-4-2/h1-2,4-5,7-10H,3,6H2;3-4,6H,1,5H2,2H3/b;6-4+
InChIKeyGMELSSYNVBYUIL-DVXCEAISSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.52
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 (4E)-hexa-1,4-diene;tricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of (4E)-hexa-1,4-diene;tricyclo[5.2.1.02,6]deca-3,8-diene (CID 18795210) is (4E)-hexa-1,4-diene;tricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for (4E)-hexa-1,4-diene;tricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for (4E)-hexa-1,4-diene;tricyclo[5.2.1.02,6]deca-3,8-diene is C1=CC2C3C=CC(C3)C2C1.C=CC/C=C/C.
What is the InChIKey of (4E)-hexa-1,4-diene;tricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is GMELSSYNVBYUIL-DVXCEAISSA-N. The full InChI is InChI=1S/C10H12.C6H10/c1-2-9-7-4-5-8(6-7)10(9)3-1;1-3-5-6-4-2/h1-2,4-5,7-10H,3,6H2;3-4,6H,1,5H2,2H3/b;6-4+.
What are the key properties of (4E)-hexa-1,4-diene;tricyclo[5.2.1.02,6]deca-3,8-diene?
(4E)-hexa-1,4-diene;tricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 214.35 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-hexa-1,4-diene;tricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 18795210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).