[4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate

C24H46O4 — CID 166042620

IUPAC[4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)CC(C)(C)C
InChIInChI=1S/C24H46O4/c1-6-8-10-12-14-16-22(25)27-19-21(18-24(3,4)5)20-28-23(26)17-15-13-11-9-7-2/h21H,6-20H2,1-5H3
InChIKeyUDTKPMULERANLW-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.85
Rot. Bonds17

About [4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate

[4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate (PubChem CID 166042620) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is [4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate.

Molecular Properties

Compound Name[4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate
PubChem CID166042620
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name[4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)CC(C)(C)C
InChIInChI=1S/C24H46O4/c1-6-8-10-12-14-16-22(25)27-19-21(18-24(3,4)5)20-28-23(26)17-15-13-11-9-7-2/h21H,6-20H2,1-5H3
InChIKeyUDTKPMULERANLW-UHFFFAOYSA-N
XLogP6.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.85
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

[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
CID 91717910
[2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate
CID 141314514
(2-ethyl-3,5,5-trimethylhexyl) hexanoate
CID 57423770
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylbutyl hexanoate;formaldehyde
CID 156639908

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate?
The IUPAC name of [4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate (CID 166042620) is [4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate.
What is the SMILES notation for [4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate?
The canonical SMILES for [4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate is CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)CC(C)(C)C.
What is the InChIKey of [4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate?
The InChIKey is UDTKPMULERANLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-6-8-10-12-14-16-22(25)27-19-21(18-24(3,4)5)20-28-23(26)17-15-13-11-9-7-2/h21H,6-20H2,1-5H3.
What are the key properties of [4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate?
[4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate has a molecular weight of 398.63 g/mol, XLogP of 6.85, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate is sourced from PubChem (CID 166042620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).