8-methyldecanoyl 8-methyldecanoate

C22H42O3 — CID 175714678

IUPAC8-methyldecanoyl 8-methyldecanoate
SMILESCCC(C)CCCCCCC(=O)OC(=O)CCCCCCC(C)CC
InChIInChI=1S/C22H42O3/c1-5-19(3)15-11-7-9-13-17-21(23)25-22(24)18-14-10-8-12-16-20(4)6-2/h19-20H,5-18H2,1-4H3
InChIKeySLNNQOYQHLPLRB-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.83
Rot. Bonds16

About 8-methyldecanoyl 8-methyldecanoate

8-methyldecanoyl 8-methyldecanoate (PubChem CID 175714678) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 8-methyldecanoyl 8-methyldecanoate.

Molecular Properties

Compound Name8-methyldecanoyl 8-methyldecanoate
PubChem CID175714678
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name8-methyldecanoyl 8-methyldecanoate
SMILESCCC(C)CCCCCCC(=O)OC(=O)CCCCCCC(C)CC
InChIInChI=1S/C22H42O3/c1-5-19(3)15-11-7-9-13-17-21(23)25-22(24)18-14-10-8-12-16-20(4)6-2/h19-20H,5-18H2,1-4H3
InChIKeySLNNQOYQHLPLRB-UHFFFAOYSA-N
XLogP6.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-methyloctanoyl 6-methyloctanoate
CID 175540560
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 23-methylpentacosanoate
CID 15047975
methyl 11-methyltridecanoate
CID 14122942
methyl 10,15-dimethylheptadecanoate
CID 162457552
methyl 9,13-dimethylpentadecanoate
CID 162457550
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131799914
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
CID 131800571
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
4-methyloctanoyl nonanoate
CID 56983372
(18R)-18-methylicosanoic acid
CID 71587706
[(2S)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131777373

Frequently Asked Questions

What is the IUPAC name of 8-methyldecanoyl 8-methyldecanoate?
The IUPAC name of 8-methyldecanoyl 8-methyldecanoate (CID 175714678) is 8-methyldecanoyl 8-methyldecanoate.
What is the SMILES notation for 8-methyldecanoyl 8-methyldecanoate?
The canonical SMILES for 8-methyldecanoyl 8-methyldecanoate is CCC(C)CCCCCCC(=O)OC(=O)CCCCCCC(C)CC.
What is the InChIKey of 8-methyldecanoyl 8-methyldecanoate?
The InChIKey is SLNNQOYQHLPLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-5-19(3)15-11-7-9-13-17-21(23)25-22(24)18-14-10-8-12-16-20(4)6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of 8-methyldecanoyl 8-methyldecanoate?
8-methyldecanoyl 8-methyldecanoate has a molecular weight of 354.58 g/mol, XLogP of 6.83, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyldecanoyl 8-methyldecanoate is sourced from PubChem (CID 175714678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).