3-acetyloxyundecan-3-yl acetate

C15H28O4 — CID 138404207

IUPAC3-acetyloxyundecan-3-yl acetate
SMILESCCCCCCCCC(CC)(OC(C)=O)OC(C)=O
InChIInChI=1S/C15H28O4/c1-5-7-8-9-10-11-12-15(6-2,18-13(3)16)19-14(4)17/h5-12H2,1-4H3
InChIKeyJACLXSCTKXZFIE-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.97
Rot. Bonds10

About 3-acetyloxyundecan-3-yl acetate

3-acetyloxyundecan-3-yl acetate (PubChem CID 138404207) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-acetyloxyundecan-3-yl acetate.

Molecular Properties

Compound Name3-acetyloxyundecan-3-yl acetate
PubChem CID138404207
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name3-acetyloxyundecan-3-yl acetate
SMILESCCCCCCCCC(CC)(OC(C)=O)OC(C)=O
InChIInChI=1S/C15H28O4/c1-5-7-8-9-10-11-12-15(6-2,18-13(3)16)19-14(4)17/h5-12H2,1-4H3
InChIKeyJACLXSCTKXZFIE-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
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

9-octyloctadecan-9-yl acetate
CID 87256953
13-dodecylpentacosan-13-yl acetate
CID 57064481
3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid
CID 155250044
3-chlorooctan-3-yl acetate
CID 142628570
(2S)-2-acetyloxy-2-hydroxypentadecanoic acid
CID 175076538
5-propyldecan-5-yl acetate
CID 172855546
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
2-acetyloxy-2-propyloctanoic acid
CID 175290994
3,3-dimethoxynonane
CID 14785776
5-decanoyloxytridecan-5-yl decanoate
CID 141172184
2-acetamidooctan-2-yl acetate
CID 88542217
ethaneperoxoic acid;octane
CID 87879495

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxyundecan-3-yl acetate?
The IUPAC name of 3-acetyloxyundecan-3-yl acetate (CID 138404207) is 3-acetyloxyundecan-3-yl acetate.
What is the SMILES notation for 3-acetyloxyundecan-3-yl acetate?
The canonical SMILES for 3-acetyloxyundecan-3-yl acetate is CCCCCCCCC(CC)(OC(C)=O)OC(C)=O.
What is the InChIKey of 3-acetyloxyundecan-3-yl acetate?
The InChIKey is JACLXSCTKXZFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-7-8-9-10-11-12-15(6-2,18-13(3)16)19-14(4)17/h5-12H2,1-4H3.
What are the key properties of 3-acetyloxyundecan-3-yl acetate?
3-acetyloxyundecan-3-yl acetate has a molecular weight of 272.38 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxyundecan-3-yl acetate is sourced from PubChem (CID 138404207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).