2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-3,6-dioxocyclohexa-1,4-dien-1-olate

C25H29O3- — CID 140847845

IUPAC2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-3,6-dioxocyclohexa-1,4-dien-1-olate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C2=C([O-])C(=O)C=CC2=O)C(C)(C)CCC1
InChIInChI=1S/C25H30O3/c1-17(11-12-21-19(3)10-7-15-25(21,4)5)8-6-9-18(2)16-20-22(26)13-14-23(27)24(20)28/h6,8-9,11-14,16,28H,7,10,15H2,1-5H3/p-1/b9-6+,12-11+,17-8+,18-16+
InChIKeyPNQHEIFLDATWTN-LYKFAKFTSA-M
MW377.50 g/mol
LogP4.84
Rot. Bonds5

About 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-3,6-dioxocyclohexa-1,4-dien-1-olate

2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-3,6-dioxocyclohexa-1,4-dien-1-olate (PubChem CID 140847845) has the molecular formula C25H29O3- and a molecular weight of 377.50 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-3,6-dioxocyclohexa-1,4-dien-1-olate.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-3,6-dioxocyclohexa-1,4-dien-1-olate
PubChem CID140847845
Molecular FormulaC25H29O3-
Molecular Weight377.50 g/mol
Exact Mass377.21
IUPAC Name2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-3,6-dioxocyclohexa-1,4-dien-1-olate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C2=C([O-])C(=O)C=CC2=O)C(C)(C)CCC1
InChIInChI=1S/C25H30O3/c1-17(11-12-21-19(3)10-7-15-25(21,4)5)8-6-9-18(2)16-20-22(26)13-14-23(27)24(20)28/h6,8-9,11-14,16,28H,7,10,15H2,1-5H3/p-1/b9-6+,12-11+,17-8+,18-16+
InChIKeyPNQHEIFLDATWTN-LYKFAKFTSA-M
XLogP4.84
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-3,6-dioxocyclohexa-1,4-dien-1-olate?
The IUPAC name of 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-3,6-dioxocyclohexa-1,4-dien-1-olate (CID 140847845) is 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-3,6-dioxocyclohexa-1,4-dien-1-olate.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-3,6-dioxocyclohexa-1,4-dien-1-olate?
The canonical SMILES for 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-3,6-dioxocyclohexa-1,4-dien-1-olate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C2=C([O-])C(=O)C=CC2=O)C(C)(C)CCC1.
What is the InChIKey of 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-3,6-dioxocyclohexa-1,4-dien-1-olate?
The InChIKey is PNQHEIFLDATWTN-LYKFAKFTSA-M. The full InChI is InChI=1S/C25H30O3/c1-17(11-12-21-19(3)10-7-15-25(21,4)5)8-6-9-18(2)16-20-22(26)13-14-23(27)24(20)28/h6,8-9,11-14,16,28H,7,10,15H2,1-5H3/p-1/b9-6+,12-11+,17-8+,18-16+.
What are the key properties of 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-3,6-dioxocyclohexa-1,4-dien-1-olate?
2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-3,6-dioxocyclohexa-1,4-dien-1-olate has a molecular weight of 377.50 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-3,6-dioxocyclohexa-1,4-dien-1-olate is sourced from PubChem (CID 140847845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).