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

C21H30O3 — CID 74932526

IUPAC4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCC1=C(CC=C(C)CCC=C(C)C)C(O)=CC(=O)C1=O
InChIInChI=1S/C21H30O3/c1-5-6-7-11-18-17(19(22)14-20(23)21(18)24)13-12-16(4)10-8-9-15(2)3/h9,12,14,22H,5-8,10-11,13H2,1-4H3
InChIKeyJNUWVXFDBXQYBU-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.54
Rot. Bonds9

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

4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione (PubChem CID 74932526) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione
PubChem CID74932526
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCC1=C(CC=C(C)CCC=C(C)C)C(O)=CC(=O)C1=O
InChIInChI=1S/C21H30O3/c1-5-6-7-11-18-17(19(22)14-20(23)21(18)24)13-12-16(4)10-8-9-15(2)3/h9,12,14,22H,5-8,10-11,13H2,1-4H3
InChIKeyJNUWVXFDBXQYBU-UHFFFAOYSA-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane
CID 159276893
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione
CID 153143290
3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 140815926
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(2,2-dimethylpropylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 118338861
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dimethyl-5-pentylbenzene-1,3-diol
CID 167620799
[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-fluoro-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
CID 177067661
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole
CID 156570794
3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 176845249
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
[3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
CID 177067637
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione
CID 58435873

Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione (CID 74932526) is 4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione is CCCCCC1=C(CC=C(C)CCC=C(C)C)C(O)=CC(=O)C1=O.
What is the InChIKey of 4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is JNUWVXFDBXQYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-5-6-7-11-18-17(19(22)14-20(23)21(18)24)13-12-16(4)10-8-9-15(2)3/h9,12,14,22H,5-8,10-11,13H2,1-4H3.
What are the key properties of 4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione?
4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-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 4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 74932526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).