1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene

C16H26 — CID 131752223

IUPAC1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene
SMILESCC1=C(C)CCC(CCC/C=C/C(C)C)=C1
InChIInChI=1S/C16H26/c1-13(2)8-6-5-7-9-16-11-10-14(3)15(4)12-16/h6,8,12-13H,5,7,9-11H2,1-4H3/b8-6+
InChIKeyXYIGWLWHEYDGNU-SOFGYWHQSA-N
MW218.38 g/mol
LogP5.43
Rot. Bonds5

About 1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene

1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene (PubChem CID 131752223) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene
PubChem CID131752223
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene
SMILESCC1=C(C)CCC(CCC/C=C/C(C)C)=C1
InChIInChI=1S/C16H26/c1-13(2)8-6-5-7-9-16-11-10-14(3)15(4)12-16/h6,8,12-13H,5,7,9-11H2,1-4H3/b8-6+
InChIKeyXYIGWLWHEYDGNU-SOFGYWHQSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.38
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene?
The IUPAC name of 1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene (CID 131752223) is 1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene?
The canonical SMILES for 1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene is CC1=C(C)CCC(CCC/C=C/C(C)C)=C1.
What is the InChIKey of 1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene?
The InChIKey is XYIGWLWHEYDGNU-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H26/c1-13(2)8-6-5-7-9-16-11-10-14(3)15(4)12-16/h6,8,12-13H,5,7,9-11H2,1-4H3/b8-6+.
What are the key properties of 1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene?
1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene has a molecular weight of 218.38 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene is sourced from PubChem (CID 131752223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).