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

C24H34O2 — CID 15839617

IUPAC2,3,5-trimethyl-6-[(2E,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=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C24H34O2/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-22-21(7)23(25)19(5)20(6)24(22)26/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+
InChIKeyUTMWKBAPPRRJLJ-NXGXIAAHSA-N
MW354.53 g/mol
LogP6.60
Rot. Bonds8

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

2,3,5-trimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 15839617) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID15839617
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name2,3,5-trimethyl-6-[(2E,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=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C24H34O2/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-22-21(7)23(25)19(5)20(6)24(22)26/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+
InChIKeyUTMWKBAPPRRJLJ-NXGXIAAHSA-N
XLogP6.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.60
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 2,3,5-trimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione (CID 15839617) is 2,3,5-trimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-[(2E,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=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UTMWKBAPPRRJLJ-NXGXIAAHSA-N. The full InChI is InChI=1S/C24H34O2/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-22-21(7)23(25)19(5)20(6)24(22)26/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+.
What are the key properties of 2,3,5-trimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 354.53 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15839617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).