2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid

C23H42O6 — CID 101204578

IUPAC2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid
SMILESCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCC)C(=O)O
InChIInChI=1S/C23H42O6/c1-4-6-8-10-12-14-16-20(24)28-18-23(3,22(26)27)19-29-21(25)17-15-13-11-9-7-5-2/h4-19H2,1-3H3,(H,26,27)
InChIKeyIEARLHGMRLFQIY-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.66
Rot. Bonds19

About 2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid

2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid (PubChem CID 101204578) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid
PubChem CID101204578
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid
SMILESCCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCC)C(=O)O
InChIInChI=1S/C23H42O6/c1-4-6-8-10-12-14-16-20(24)28-18-23(3,22(26)27)19-29-21(25)17-15-13-11-9-7-5-2/h4-19H2,1-3H3,(H,26,27)
InChIKeyIEARLHGMRLFQIY-UHFFFAOYSA-N
XLogP5.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.66
H-Bond Donors ≤ 51
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-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid
CID 54198409
(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
[2,4-dimethyl-2-(nonanoyloxymethyl)-3-oxopentyl] nonanoate
CID 171426049
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid?
The IUPAC name of 2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid (CID 101204578) is 2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid?
The canonical SMILES for 2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid is CCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCC)C(=O)O.
What is the InChIKey of 2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid?
The InChIKey is IEARLHGMRLFQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6/c1-4-6-8-10-12-14-16-20(24)28-18-23(3,22(26)27)19-29-21(25)17-15-13-11-9-7-5-2/h4-19H2,1-3H3,(H,26,27).
What are the key properties of 2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid?
2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid has a molecular weight of 414.58 g/mol, XLogP of 5.66, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid is sourced from PubChem (CID 101204578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).