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

C21H30O3 — CID 53377584

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=CC(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIInChI=1S/C21H30O3/c1-5-6-7-11-17-14-19(22)18(21(24)20(17)23)13-12-16(4)10-8-9-15(2)3/h9,12,14,24H,5-8,10-11,13H2,1-4H3/b16-12+
InChIKeyWQJZGZRGXVDCJN-FOWTUZBSSA-N
MW330.47 g/mol
LogP5.54
Rot. Bonds9

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

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione (PubChem CID 53377584) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione
PubChem CID53377584
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=CC(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIInChI=1S/C21H30O3/c1-5-6-7-11-17-14-19(22)18(21(24)20(17)23)13-12-16(4)10-8-9-15(2)3/h9,12,14,24H,5-8,10-11,13H2,1-4H3/b16-12+
InChIKeyWQJZGZRGXVDCJN-FOWTUZBSSA-N
XLogP5.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione (CID 53377584) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione is CCCCCC1=CC(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is WQJZGZRGXVDCJN-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H30O3/c1-5-6-7-11-17-14-19(22)18(21(24)20(17)23)13-12-16(4)10-8-9-15(2)3/h9,12,14,24H,5-8,10-11,13H2,1-4H3/b16-12+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 330.47 g/mol, XLogP of 5.54, 9 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]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 53377584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).