2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione

C26H36O2 — CID 85189818

IUPAC2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(=CCC1=CC(=O)C=CC1=O)CCC=C(C)CCC1C(C)=CCCC1(C)C
InChIInChI=1S/C26H36O2/c1-19(11-13-22-18-23(27)14-16-25(22)28)8-6-9-20(2)12-15-24-21(3)10-7-17-26(24,4)5/h9-11,14,16,18,24H,6-8,12-13,15,17H2,1-5H3
InChIKeyFSCBWLVZXWNRCO-UHFFFAOYSA-N
MW380.57 g/mol
LogP6.85
Rot. Bonds8

About 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione

2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 85189818) has the molecular formula C26H36O2 and a molecular weight of 380.57 g/mol. Its IUPAC name is 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID85189818
Molecular FormulaC26H36O2
Molecular Weight380.57 g/mol
Exact Mass380.27
IUPAC Name2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(=CCC1=CC(=O)C=CC1=O)CCC=C(C)CCC1C(C)=CCCC1(C)C
InChIInChI=1S/C26H36O2/c1-19(11-13-22-18-23(27)14-16-25(22)28)8-6-9-20(2)12-15-24-21(3)10-7-17-26(24,4)5/h9-11,14,16,18,24H,6-8,12-13,15,17H2,1-5H3
InChIKeyFSCBWLVZXWNRCO-UHFFFAOYSA-N
XLogP6.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione (CID 85189818) is 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione is CC(=CCC1=CC(=O)C=CC1=O)CCC=C(C)CCC1C(C)=CCCC1(C)C.
What is the InChIKey of 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FSCBWLVZXWNRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2/c1-19(11-13-22-18-23(27)14-16-25(22)28)8-6-9-20(2)12-15-24-21(3)10-7-17-26(24,4)5/h9-11,14,16,18,24H,6-8,12-13,15,17H2,1-5H3.
What are the key properties of 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione?
2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 380.57 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 85189818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).