1,8-bis(4-methylphenoxy)octane-2,7-dione

C22H26O4 — CID 139326266

IUPAC1,8-bis(4-methylphenoxy)octane-2,7-dione
SMILESCc1ccc(OCC(=O)CCCCC(=O)COc2ccc(C)cc2)cc1
InChIInChI=1S/C22H26O4/c1-17-7-11-21(12-8-17)25-15-19(23)5-3-4-6-20(24)16-26-22-13-9-18(2)10-14-22/h7-14H,3-6,15-16H2,1-2H3
InChIKeyFIMSGXIENPHMQJ-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.46
Rot. Bonds11

About 1,8-bis(4-methylphenoxy)octane-2,7-dione

1,8-bis(4-methylphenoxy)octane-2,7-dione (PubChem CID 139326266) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1,8-bis(4-methylphenoxy)octane-2,7-dione.

Molecular Properties

Compound Name1,8-bis(4-methylphenoxy)octane-2,7-dione
PubChem CID139326266
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name1,8-bis(4-methylphenoxy)octane-2,7-dione
SMILESCc1ccc(OCC(=O)CCCCC(=O)COc2ccc(C)cc2)cc1
InChIInChI=1S/C22H26O4/c1-17-7-11-21(12-8-17)25-15-19(23)5-3-4-6-20(24)16-26-22-13-9-18(2)10-14-22/h7-14H,3-6,15-16H2,1-2H3
InChIKeyFIMSGXIENPHMQJ-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate
CID 134530170
1-hydroxy-4-(4-methylphenoxy)butan-2-one
CID 95437360
1-(4-bromophenoxy)hexan-2-one
CID 162197301
1-(4-acetylphenoxy)nonadecan-2-one
CID 70227901
lithium 2-(4-methylphenoxy)acetate
CID 19205665
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
bis(4-methylphenyl) hexanedioate
CID 521615
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
5-methoxy-1-phenoxypentan-2-one
CID 115601921
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
N-methyl-5-(4-methylphenoxy)pentanamide
CID 134582282

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(4-methylphenoxy)octane-2,7-dione?
The IUPAC name of 1,8-bis(4-methylphenoxy)octane-2,7-dione (CID 139326266) is 1,8-bis(4-methylphenoxy)octane-2,7-dione.
What is the SMILES notation for 1,8-bis(4-methylphenoxy)octane-2,7-dione?
The canonical SMILES for 1,8-bis(4-methylphenoxy)octane-2,7-dione is Cc1ccc(OCC(=O)CCCCC(=O)COc2ccc(C)cc2)cc1.
What is the InChIKey of 1,8-bis(4-methylphenoxy)octane-2,7-dione?
The InChIKey is FIMSGXIENPHMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-17-7-11-21(12-8-17)25-15-19(23)5-3-4-6-20(24)16-26-22-13-9-18(2)10-14-22/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of 1,8-bis(4-methylphenoxy)octane-2,7-dione?
1,8-bis(4-methylphenoxy)octane-2,7-dione has a molecular weight of 354.45 g/mol, XLogP of 4.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(4-methylphenoxy)octane-2,7-dione is sourced from PubChem (CID 139326266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).