2-[(E)-3,4-dimethylpent-2-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C16H22O2 — CID 172606814

IUPAC2-[(E)-3,4-dimethylpent-2-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C/C=C(\C)C(C)C)=C(C)C1=O
InChIInChI=1S/C16H22O2/c1-9(2)10(3)7-8-14-13(6)15(17)11(4)12(5)16(14)18/h7,9H,8H2,1-6H3/b10-7+
InChIKeyZGPZSUAXUYVIPN-JXMROGBWSA-N
MW246.35 g/mol
LogP3.78
Rot. Bonds3

About 2-[(E)-3,4-dimethylpent-2-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[(E)-3,4-dimethylpent-2-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 172606814) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[(E)-3,4-dimethylpent-2-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-3,4-dimethylpent-2-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID172606814
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-[(E)-3,4-dimethylpent-2-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C/C=C(\C)C(C)C)=C(C)C1=O
InChIInChI=1S/C16H22O2/c1-9(2)10(3)7-8-14-13(6)15(17)11(4)12(5)16(14)18/h7,9H,8H2,1-6H3/b10-7+
InChIKeyZGPZSUAXUYVIPN-JXMROGBWSA-N
XLogP3.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,4-dimethylpent-2-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(E)-3,4-dimethylpent-2-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 172606814) is 2-[(E)-3,4-dimethylpent-2-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(E)-3,4-dimethylpent-2-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(E)-3,4-dimethylpent-2-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(C/C=C(\C)C(C)C)=C(C)C1=O.
What is the InChIKey of 2-[(E)-3,4-dimethylpent-2-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZGPZSUAXUYVIPN-JXMROGBWSA-N. The full InChI is InChI=1S/C16H22O2/c1-9(2)10(3)7-8-14-13(6)15(17)11(4)12(5)16(14)18/h7,9H,8H2,1-6H3/b10-7+.
What are the key properties of 2-[(E)-3,4-dimethylpent-2-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[(E)-3,4-dimethylpent-2-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 246.35 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,4-dimethylpent-2-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 172606814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).