1-acetyloxyethyl (2R)-2-propyloctanoate

C15H28O4 — CID 11514593

IUPAC1-acetyloxyethyl (2R)-2-propyloctanoate
SMILESCCCCCC[C@@H](CCC)C(=O)OC(C)OC(C)=O
InChIInChI=1S/C15H28O4/c1-5-7-8-9-11-14(10-6-2)15(17)19-13(4)18-12(3)16/h13-14H,5-11H2,1-4H3/t13?,14-/m1/s1
InChIKeyIBGNDKCDARKAQY-ARLHGKGLSA-N
MW272.38 g/mol
LogP3.83
Rot. Bonds10

About 1-acetyloxyethyl (2R)-2-propyloctanoate

1-acetyloxyethyl (2R)-2-propyloctanoate (PubChem CID 11514593) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-acetyloxyethyl (2R)-2-propyloctanoate.

Molecular Properties

Compound Name1-acetyloxyethyl (2R)-2-propyloctanoate
PubChem CID11514593
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name1-acetyloxyethyl (2R)-2-propyloctanoate
SMILESCCCCCC[C@@H](CCC)C(=O)OC(C)OC(C)=O
InChIInChI=1S/C15H28O4/c1-5-7-8-9-11-14(10-6-2)15(17)19-13(4)18-12(3)16/h13-14H,5-11H2,1-4H3/t13?,14-/m1/s1
InChIKeyIBGNDKCDARKAQY-ARLHGKGLSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

12-Methyl-13-tridecanolide
CID 534607
Oryctalure
CID 92058
Ethyl 2-methyloctanoate
CID 568363
Ethyl 7-methyloctanoate
CID 22491478
Decanoic acid, 2-methyl-, ethyl ester
CID 11830821
Ethyl 9,9-diethoxynonanoate
CID 568557
Butyl 4-methyloctanoate
CID 91692809
Ethyl 3-methyldecanoate
CID 560492
2-Methylpropyl 8-methylnonanoate
CID 91692812
Butyl isononanoate
CID 44145804
Oxacyclotetradecan-2-one, 13-methyl-, (13R)-
CID 10376424
Ethyl 9,9-dimethoxynonanoate
CID 129727304

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl (2R)-2-propyloctanoate?
The IUPAC name of 1-acetyloxyethyl (2R)-2-propyloctanoate (CID 11514593) is 1-acetyloxyethyl (2R)-2-propyloctanoate.
What is the SMILES notation for 1-acetyloxyethyl (2R)-2-propyloctanoate?
The canonical SMILES for 1-acetyloxyethyl (2R)-2-propyloctanoate is CCCCCC[C@@H](CCC)C(=O)OC(C)OC(C)=O.
What is the InChIKey of 1-acetyloxyethyl (2R)-2-propyloctanoate?
The InChIKey is IBGNDKCDARKAQY-ARLHGKGLSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-7-8-9-11-14(10-6-2)15(17)19-13(4)18-12(3)16/h13-14H,5-11H2,1-4H3/t13?,14-/m1/s1.
What are the key properties of 1-acetyloxyethyl (2R)-2-propyloctanoate?
1-acetyloxyethyl (2R)-2-propyloctanoate has a molecular weight of 272.38 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl (2R)-2-propyloctanoate is sourced from PubChem (CID 11514593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).