2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione

C19H26O4 — CID 58435873

IUPAC2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCCC(C)=CCC1=C(C)C(=O)C(CO)=C(CO)C1=O
InChIInChI=1S/C19H26O4/c1-12(2)6-5-7-13(3)8-9-15-14(4)18(22)16(10-20)17(11-21)19(15)23/h6,8,20-21H,5,7,9-11H2,1-4H3
InChIKeyVLYDVOSLWQFDOB-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.82
Rot. Bonds7

About 2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione

2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 58435873) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID58435873
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCCC(C)=CCC1=C(C)C(=O)C(CO)=C(CO)C1=O
InChIInChI=1S/C19H26O4/c1-12(2)6-5-7-13(3)8-9-15-14(4)18(22)16(10-20)17(11-21)19(15)23/h6,8,20-21H,5,7,9-11H2,1-4H3
InChIKeyVLYDVOSLWQFDOB-UHFFFAOYSA-N
XLogP2.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

2-methoxy-3,6-dimethyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione
CID 24768886
2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 10596392
2-bromo-5,6-dimethyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione
CID 11040143
2,6,7-trimethyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 67706161
2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenyl)naphthalene-1,4-dione
CID 25201329
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaenyl]naphthalene-1,4-dione
CID 101282289
2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 135625501
2-amino-3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione
CID 25246233
2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione
CID 90661447
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
2,3,5-trimethyl-6-[2-[1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]ethyl]cyclohexa-2,5-diene-1,4-dione
CID 144515239

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione (CID 58435873) is 2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione is CC(C)=CCCC(C)=CCC1=C(C)C(=O)C(CO)=C(CO)C1=O.
What is the InChIKey of 2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is VLYDVOSLWQFDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-12(2)6-5-7-13(3)8-9-15-14(4)18(22)16(10-20)17(11-21)19(15)23/h6,8,20-21H,5,7,9-11H2,1-4H3.
What are the key properties of 2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 318.41 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 58435873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).