[2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate

C26H48O5 — CID 171426049

IUPAC[2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCC)C(=O)C(C)C
InChIInChI=1S/C26H48O5/c1-6-8-10-12-14-16-18-23(27)30-20-26(5,25(29)22(3)4)21-31-24(28)19-17-15-13-11-9-7-2/h22H,6-21H2,1-5H3
InChIKeyFIZGHMHLELBKMQ-UHFFFAOYSA-N
MW440.67 g/mol
LogP6.81
Rot. Bonds20

About [2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate

[2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate (PubChem CID 171426049) has the molecular formula C26H48O5 and a molecular weight of 440.67 g/mol. Its IUPAC name is [2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate.

Molecular Properties

Compound Name[2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate
PubChem CID171426049
Molecular FormulaC26H48O5
Molecular Weight440.67 g/mol
Exact Mass440.35
IUPAC Name[2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCC)C(=O)C(C)C
InChIInChI=1S/C26H48O5/c1-6-8-10-12-14-16-18-23(27)30-20-26(5,25(29)22(3)4)21-31-24(28)19-17-15-13-11-9-7-2/h22H,6-21H2,1-5H3
InChIKeyFIZGHMHLELBKMQ-UHFFFAOYSA-N
XLogP6.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid
CID 101204578
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
2,2-dimethylpropyl tetradecanoate
CID 14402139
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
2,2,4-trimethylpentyl dodecanoate
CID 3018230
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533

Frequently Asked Questions

What is the IUPAC name of [2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate?
The IUPAC name of [2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate (CID 171426049) is [2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate.
What is the SMILES notation for [2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate?
The canonical SMILES for [2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate is CCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCC)C(=O)C(C)C.
What is the InChIKey of [2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate?
The InChIKey is FIZGHMHLELBKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O5/c1-6-8-10-12-14-16-18-23(27)30-20-26(5,25(29)22(3)4)21-31-24(28)19-17-15-13-11-9-7-2/h22H,6-21H2,1-5H3.
What are the key properties of [2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate?
[2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate has a molecular weight of 440.67 g/mol, XLogP of 6.81, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate is sourced from PubChem (CID 171426049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).