2-[1,6-bis(3,7-dimethylocta-2,6-dienyl)-3-oxo-1,4-dihydrocyclopenta[c]pyran-6-yl]cyclohexa-2,5-diene-1,4-dione

C34H42O4 — CID 91289409

IUPAC2-[1,6-bis(3,7-dimethylocta-2,6-dienyl)-3-oxo-1,4-dihydrocyclopenta[c]pyran-6-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCCC(C)=CCC1OC(=O)CC2=CC(CC=C(C)CCC=C(C)C)(C3=CC(=O)C=CC3=O)C=C21
InChIInChI=1S/C34H42O4/c1-23(2)9-7-11-25(5)13-16-32-29-22-34(21-27(29)19-33(37)38-32,30-20-28(35)14-15-31(30)36)18-17-26(6)12-8-10-24(3)4/h9-10,13-15,17,20-22,32H,7-8,11-12,16,18-19H2,1-6H3
InChIKeyKAASPYYINIXOHM-UHFFFAOYSA-N
MW514.71 g/mol
LogP7.95
Rot. Bonds11

About 2-[1,6-bis(3,7-dimethylocta-2,6-dienyl)-3-oxo-1,4-dihydrocyclopenta[c]pyran-6-yl]cyclohexa-2,5-diene-1,4-dione

2-[1,6-bis(3,7-dimethylocta-2,6-dienyl)-3-oxo-1,4-dihydrocyclopenta[c]pyran-6-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 91289409) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is 2-[1,6-bis(3,7-dimethylocta-2,6-dienyl)-3-oxo-1,4-dihydrocyclopenta[c]pyran-6-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[1,6-bis(3,7-dimethylocta-2,6-dienyl)-3-oxo-1,4-dihydrocyclopenta[c]pyran-6-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID91289409
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Name2-[1,6-bis(3,7-dimethylocta-2,6-dienyl)-3-oxo-1,4-dihydrocyclopenta[c]pyran-6-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCCC(C)=CCC1OC(=O)CC2=CC(CC=C(C)CCC=C(C)C)(C3=CC(=O)C=CC3=O)C=C21
InChIInChI=1S/C34H42O4/c1-23(2)9-7-11-25(5)13-16-32-29-22-34(21-27(29)19-33(37)38-32,30-20-28(35)14-15-31(30)36)18-17-26(6)12-8-10-24(3)4/h9-10,13-15,17,20-22,32H,7-8,11-12,16,18-19H2,1-6H3
InChIKeyKAASPYYINIXOHM-UHFFFAOYSA-N
XLogP7.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 57.95
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,6-bis(3,7-dimethylocta-2,6-dienyl)-3-oxo-1,4-dihydrocyclopenta[c]pyran-6-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[1,6-bis(3,7-dimethylocta-2,6-dienyl)-3-oxo-1,4-dihydrocyclopenta[c]pyran-6-yl]cyclohexa-2,5-diene-1,4-dione (CID 91289409) is 2-[1,6-bis(3,7-dimethylocta-2,6-dienyl)-3-oxo-1,4-dihydrocyclopenta[c]pyran-6-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[1,6-bis(3,7-dimethylocta-2,6-dienyl)-3-oxo-1,4-dihydrocyclopenta[c]pyran-6-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[1,6-bis(3,7-dimethylocta-2,6-dienyl)-3-oxo-1,4-dihydrocyclopenta[c]pyran-6-yl]cyclohexa-2,5-diene-1,4-dione is CC(C)=CCCC(C)=CCC1OC(=O)CC2=CC(CC=C(C)CCC=C(C)C)(C3=CC(=O)C=CC3=O)C=C21.
What is the InChIKey of 2-[1,6-bis(3,7-dimethylocta-2,6-dienyl)-3-oxo-1,4-dihydrocyclopenta[c]pyran-6-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KAASPYYINIXOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O4/c1-23(2)9-7-11-25(5)13-16-32-29-22-34(21-27(29)19-33(37)38-32,30-20-28(35)14-15-31(30)36)18-17-26(6)12-8-10-24(3)4/h9-10,13-15,17,20-22,32H,7-8,11-12,16,18-19H2,1-6H3.
What are the key properties of 2-[1,6-bis(3,7-dimethylocta-2,6-dienyl)-3-oxo-1,4-dihydrocyclopenta[c]pyran-6-yl]cyclohexa-2,5-diene-1,4-dione?
2-[1,6-bis(3,7-dimethylocta-2,6-dienyl)-3-oxo-1,4-dihydrocyclopenta[c]pyran-6-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 514.71 g/mol, XLogP of 7.95, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,6-bis(3,7-dimethylocta-2,6-dienyl)-3-oxo-1,4-dihydrocyclopenta[c]pyran-6-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 91289409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).