1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate

C19H36O5 — CID 59502576

IUPAC1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate
SMILESCCCCCCCCC(=O)OC(C)COCCOC(=O)C(C)CC
InChIInChI=1S/C19H36O5/c1-5-7-8-9-10-11-12-18(20)24-17(4)15-22-13-14-23-19(21)16(3)6-2/h16-17H,5-15H2,1-4H3
InChIKeyPYKARKVQASFASK-UHFFFAOYSA-N
MW344.49 g/mol
LogP4.27
Rot. Bonds15

About 1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate

1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate (PubChem CID 59502576) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is 1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate.

Molecular Properties

Compound Name1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate
PubChem CID59502576
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Name1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate
SMILESCCCCCCCCC(=O)OC(C)COCCOC(=O)C(C)CC
InChIInChI=1S/C19H36O5/c1-5-7-8-9-10-11-12-18(20)24-17(4)15-22-13-14-23-19(21)16(3)6-2/h16-17H,5-15H2,1-4H3
InChIKeyPYKARKVQASFASK-UHFFFAOYSA-N
XLogP4.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 54.27
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

1-propoxypropan-2-yl nonanoate
CID 91699050
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
1-methoxypropan-2-yl icosanoate
CID 91752077
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
sodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate
CID 20615672
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947
[(2S)-2-butanoyloxypropyl] hexadecanoate
CID 138105943
1-acetyloxypropan-2-yl decanoate
CID 150997925
ethyl heptanoate;ethyl 2-methylbutanoate
CID 155167071

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate?
The IUPAC name of 1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate (CID 59502576) is 1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate.
What is the SMILES notation for 1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate?
The canonical SMILES for 1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate is CCCCCCCCC(=O)OC(C)COCCOC(=O)C(C)CC.
What is the InChIKey of 1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate?
The InChIKey is PYKARKVQASFASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O5/c1-5-7-8-9-10-11-12-18(20)24-17(4)15-22-13-14-23-19(21)16(3)6-2/h16-17H,5-15H2,1-4H3.
What are the key properties of 1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate?
1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate has a molecular weight of 344.49 g/mol, XLogP of 4.27, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylbutanoyloxy)ethoxy]propan-2-yl nonanoate is sourced from PubChem (CID 59502576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).