2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione

C23H34FNO2 — CID 177067639

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=C(NCC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(F)C1=O
InChIInChI=1S/C23H34FNO2/c1-6-8-9-13-19-21(25-7-2)23(27)18(20(24)22(19)26)15-14-17(5)12-10-11-16(3)4/h11,14,25H,6-10,12-13,15H2,1-5H3/b17-14+
InChIKeyBFYPHXYLZNHECN-SAPNQHFASA-N
MW375.53 g/mol
LogP5.89
Rot. Bonds11

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione (PubChem CID 177067639) has the molecular formula C23H34FNO2 and a molecular weight of 375.53 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione
PubChem CID177067639
Molecular FormulaC23H34FNO2
Molecular Weight375.53 g/mol
Exact Mass375.26
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=C(NCC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(F)C1=O
InChIInChI=1S/C23H34FNO2/c1-6-8-9-13-19-21(25-7-2)23(27)18(20(24)22(19)26)15-14-17(5)12-10-11-16(3)4/h11,14,25H,6-10,12-13,15H2,1-5H3/b17-14+
InChIKeyBFYPHXYLZNHECN-SAPNQHFASA-N
XLogP5.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.53
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione (CID 177067639) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione is CCCCCC1=C(NCC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(F)C1=O.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is BFYPHXYLZNHECN-SAPNQHFASA-N. The full InChI is InChI=1S/C23H34FNO2/c1-6-8-9-13-19-21(25-7-2)23(27)18(20(24)22(19)26)15-14-17(5)12-10-11-16(3)4/h11,14,25H,6-10,12-13,15H2,1-5H3/b17-14+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 375.53 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 177067639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).