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

C42H58O6 — CID 118338610

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCC1=C(C2=C(CCCCC)C(=O)C(=O)C(C/C=C(\C)CCC=C(C)C)=C2O)C(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1=O
InChIInChI=1S/C42H58O6/c1-9-11-13-21-31-35(37(43)33(41(47)39(31)45)25-23-29(7)19-15-17-27(3)4)36-32(22-14-12-10-2)40(46)42(48)34(38(36)44)26-24-30(8)20-16-18-28(5)6/h17-18,23-24,43-44H,9-16,19-22,25-26H2,1-8H3/b29-23+,30-24+
InChIKeyGOTJGWICPYCWOZ-HCTXVGCHSA-N
MW658.92 g/mol
LogP10.83
Rot. Bonds19

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

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione (PubChem CID 118338610) has the molecular formula C42H58O6 and a molecular weight of 658.92 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
PubChem CID118338610
Molecular FormulaC42H58O6
Molecular Weight658.92 g/mol
Exact Mass658.42
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCC1=C(C2=C(CCCCC)C(=O)C(=O)C(C/C=C(\C)CCC=C(C)C)=C2O)C(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1=O
InChIInChI=1S/C42H58O6/c1-9-11-13-21-31-35(37(43)33(41(47)39(31)45)25-23-29(7)19-15-17-27(3)4)36-32(22-14-12-10-2)40(46)42(48)34(38(36)44)26-24-30(8)20-16-18-28(5)6/h17-18,23-24,43-44H,9-16,19-22,25-26H2,1-8H3/b29-23+,30-24+
InChIKeyGOTJGWICPYCWOZ-HCTXVGCHSA-N
XLogP10.83
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.92
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione (CID 118338610) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione is CCCCCC1=C(C2=C(CCCCC)C(=O)C(=O)C(C/C=C(\C)CCC=C(C)C)=C2O)C(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is GOTJGWICPYCWOZ-HCTXVGCHSA-N. The full InChI is InChI=1S/C42H58O6/c1-9-11-13-21-31-35(37(43)33(41(47)39(31)45)25-23-29(7)19-15-17-27(3)4)36-32(22-14-12-10-2)40(46)42(48)34(38(36)44)26-24-30(8)20-16-18-28(5)6/h17-18,23-24,43-44H,9-16,19-22,25-26H2,1-8H3/b29-23+,30-24+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 658.92 g/mol, XLogP of 10.83, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 118338610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).