2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione

C23H32O2 — CID 131751487

IUPAC2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O
InChIInChI=1S/C23H32O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-15-22(24)19(5)20(6)23(21)25/h9,11,13,15H,7-8,10,12,14H2,1-6H3/b17-11+,18-13-
InChIKeyAUMXJZBVBBGETK-JAFZKPNWSA-N
MW340.51 g/mol
LogP6.21
Rot. Bonds8

About 2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione

2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 131751487) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID131751487
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O
InChIInChI=1S/C23H32O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-15-22(24)19(5)20(6)23(21)25/h9,11,13,15H,7-8,10,12,14H2,1-6H3/b17-11+,18-13-
InChIKeyAUMXJZBVBBGETK-JAFZKPNWSA-N
XLogP6.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 56.21
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-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione (CID 131751487) is 2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione is CC(C)=CCC/C(C)=C/CC/C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AUMXJZBVBBGETK-JAFZKPNWSA-N. The full InChI is InChI=1S/C23H32O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-15-22(24)19(5)20(6)23(21)25/h9,11,13,15H,7-8,10,12,14H2,1-6H3/b17-11+,18-13-.
What are the key properties of 2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?
2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 340.51 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 131751487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).