7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate

C25H48O4 — CID 91718434

IUPAC7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
SMILESCCCCCCCCOC(=O)CCCCCC(=O)OCCC(C)CCCC(C)C
InChIInChI=1S/C25H48O4/c1-5-6-7-8-9-13-20-28-24(26)17-11-10-12-18-25(27)29-21-19-23(4)16-14-15-22(2)3/h22-23H,5-21H2,1-4H3
InChIKeyFEFMSNPPJZIASH-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.24
Rot. Bonds20

About 7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate

7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate (PubChem CID 91718434) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate.

Molecular Properties

Compound Name7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
PubChem CID91718434
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
SMILESCCCCCCCCOC(=O)CCCCCC(=O)OCCC(C)CCCC(C)C
InChIInChI=1S/C25H48O4/c1-5-6-7-8-9-13-20-28-24(26)17-11-10-12-18-25(27)29-21-19-23(4)16-14-15-22(2)3/h22-23H,5-21H2,1-4H3
InChIKeyFEFMSNPPJZIASH-UHFFFAOYSA-N
XLogP7.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.24
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

[(3R)-3,7-dimethyloctyl] octadecanoate
CID 98525173
3,7,11,15-tetramethylhexadecyl octanoate
CID 87585610
3,7-dimethyloctyl pentanoate
CID 3022687
1-O-decyl 10-O-(4-methylpentyl) decanedioate
CID 91729383
12-methyltridecyl heptadecanoate
CID 56935909
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307

Frequently Asked Questions

What is the IUPAC name of 7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate?
The IUPAC name of 7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate (CID 91718434) is 7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate.
What is the SMILES notation for 7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate?
The canonical SMILES for 7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate is CCCCCCCCOC(=O)CCCCCC(=O)OCCC(C)CCCC(C)C.
What is the InChIKey of 7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate?
The InChIKey is FEFMSNPPJZIASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-5-6-7-8-9-13-20-28-24(26)17-11-10-12-18-25(27)29-21-19-23(4)16-14-15-22(2)3/h22-23H,5-21H2,1-4H3.
What are the key properties of 7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate?
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.24, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate is sourced from PubChem (CID 91718434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).