2-butanoyloxyethyl 3-butylnonanoate

C19H36O4 — CID 174251847

IUPAC2-butanoyloxyethyl 3-butylnonanoate
SMILESCCCCCCC(CCCC)CC(=O)OCCOC(=O)CCC
InChIInChI=1S/C19H36O4/c1-4-7-9-10-13-17(12-8-5-2)16-19(21)23-15-14-22-18(20)11-6-3/h17H,4-16H2,1-3H3
InChIKeyDHJOPRLQDMNGIX-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.04
Rot. Bonds15

About 2-butanoyloxyethyl 3-butylnonanoate

2-butanoyloxyethyl 3-butylnonanoate (PubChem CID 174251847) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 2-butanoyloxyethyl 3-butylnonanoate.

Molecular Properties

Compound Name2-butanoyloxyethyl 3-butylnonanoate
PubChem CID174251847
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2-butanoyloxyethyl 3-butylnonanoate
SMILESCCCCCCC(CCCC)CC(=O)OCCOC(=O)CCC
InChIInChI=1S/C19H36O4/c1-4-7-9-10-13-17(12-8-5-2)16-19(21)23-15-14-22-18(20)11-6-3/h17H,4-16H2,1-3H3
InChIKeyDHJOPRLQDMNGIX-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.04
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

nonyl 3-butyloctadecanoate
CID 175017137
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
butyl 3-dodecylheptadecanoate
CID 23148765
azane;octyl 3-octylundecanoate
CID 175071049
2-propoxyethyl 3-octyltridecanoate
CID 23148822
ethyl 3-butylnonanoate
CID 131636821
2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate
CID 87784526
2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate
CID 87784440
dioctyl 3-ethyltridecanedioate
CID 87117223
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-decyltridecyl octanoate
CID 177165156

Frequently Asked Questions

What is the IUPAC name of 2-butanoyloxyethyl 3-butylnonanoate?
The IUPAC name of 2-butanoyloxyethyl 3-butylnonanoate (CID 174251847) is 2-butanoyloxyethyl 3-butylnonanoate.
What is the SMILES notation for 2-butanoyloxyethyl 3-butylnonanoate?
The canonical SMILES for 2-butanoyloxyethyl 3-butylnonanoate is CCCCCCC(CCCC)CC(=O)OCCOC(=O)CCC.
What is the InChIKey of 2-butanoyloxyethyl 3-butylnonanoate?
The InChIKey is DHJOPRLQDMNGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-4-7-9-10-13-17(12-8-5-2)16-19(21)23-15-14-22-18(20)11-6-3/h17H,4-16H2,1-3H3.
What are the key properties of 2-butanoyloxyethyl 3-butylnonanoate?
2-butanoyloxyethyl 3-butylnonanoate has a molecular weight of 328.49 g/mol, XLogP of 5.04, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyloxyethyl 3-butylnonanoate is sourced from PubChem (CID 174251847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).