4,4-diethylhexyl acetate

C12H24O2 — CID 150852527

IUPAC4,4-diethylhexyl acetate
SMILESCCC(CC)(CC)CCCOC(C)=O
InChIInChI=1S/C12H24O2/c1-5-12(6-2,7-3)9-8-10-14-11(4)13/h5-10H2,1-4H3
InChIKeyKQIAPOREAJFKDN-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.55
Rot. Bonds7

About 4,4-diethylhexyl acetate

4,4-diethylhexyl acetate (PubChem CID 150852527) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 4,4-diethylhexyl acetate.

Molecular Properties

Compound Name4,4-diethylhexyl acetate
PubChem CID150852527
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name4,4-diethylhexyl acetate
SMILESCCC(CC)(CC)CCCOC(C)=O
InChIInChI=1S/C12H24O2/c1-5-12(6-2,7-3)9-8-10-14-11(4)13/h5-10H2,1-4H3
InChIKeyKQIAPOREAJFKDN-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7,7-diethylnonyl acetate
CID 161418665
4,4-dimethylhexyl acetate
CID 90020632
11-acetyloxyundecyl acetate
CID 87784419
(4-bromo-4,4-difluorobutyl) acetate
CID 19915379
(4,4-dichloro-4-silylbutyl) acetate
CID 173246962
2-(4-acetyloxybutyl)-2-ethylpropanedioic acid
CID 122217540
CID 159701402
CID 159701402
CID 87429945
CID 87429945
CID 159328585
CID 159328585
calcium;hydride;octadecyl acetate
CID 174802798
acetic acid;butyl acetate
CID 158450873
butyl acetate;1,1,1,2,2,2-hexachloroethane
CID 175016872

Frequently Asked Questions

What is the IUPAC name of 4,4-diethylhexyl acetate?
The IUPAC name of 4,4-diethylhexyl acetate (CID 150852527) is 4,4-diethylhexyl acetate.
What is the SMILES notation for 4,4-diethylhexyl acetate?
The canonical SMILES for 4,4-diethylhexyl acetate is CCC(CC)(CC)CCCOC(C)=O.
What is the InChIKey of 4,4-diethylhexyl acetate?
The InChIKey is KQIAPOREAJFKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-5-12(6-2,7-3)9-8-10-14-11(4)13/h5-10H2,1-4H3.
What are the key properties of 4,4-diethylhexyl acetate?
4,4-diethylhexyl acetate has a molecular weight of 200.32 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethylhexyl acetate is sourced from PubChem (CID 150852527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).