3,3,5,5-tetramethylhexyl hexanoate

C16H32O2 — CID 87469851

IUPAC3,3,5,5-tetramethylhexyl hexanoate
SMILESCCCCCC(=O)OCCC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H32O2/c1-7-8-9-10-14(17)18-12-11-16(5,6)13-15(2,3)4/h7-13H2,1-6H3
InChIKeyUGCFMNCUWFDLFR-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.96
Rot. Bonds8

About 3,3,5,5-tetramethylhexyl hexanoate

3,3,5,5-tetramethylhexyl hexanoate (PubChem CID 87469851) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 3,3,5,5-tetramethylhexyl hexanoate.

Molecular Properties

Compound Name3,3,5,5-tetramethylhexyl hexanoate
PubChem CID87469851
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name3,3,5,5-tetramethylhexyl hexanoate
SMILESCCCCCC(=O)OCCC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H32O2/c1-7-8-9-10-14(17)18-12-11-16(5,6)13-15(2,3)4/h7-13H2,1-6H3
InChIKeyUGCFMNCUWFDLFR-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.96
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

decyl 6,6-dimethylheptanoate
CID 141285002
(3-methyl-3-sulfanylbutyl) decanoate
CID 57329141
3,3,5,5-tetramethylheptyl 6-bromohexanoate
CID 169189888
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
pentyl hexanoate
CID 10886
2-henicosanoyloxyethyl henicosanoate
CID 54483902
(3-methyl-3-propanoyloxybutyl) hexanoate
CID 90907036
10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782
5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate
CID 91706597
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
CID 87579643
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethylhexyl hexanoate?
The IUPAC name of 3,3,5,5-tetramethylhexyl hexanoate (CID 87469851) is 3,3,5,5-tetramethylhexyl hexanoate.
What is the SMILES notation for 3,3,5,5-tetramethylhexyl hexanoate?
The canonical SMILES for 3,3,5,5-tetramethylhexyl hexanoate is CCCCCC(=O)OCCC(C)(C)CC(C)(C)C.
What is the InChIKey of 3,3,5,5-tetramethylhexyl hexanoate?
The InChIKey is UGCFMNCUWFDLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-7-8-9-10-14(17)18-12-11-16(5,6)13-15(2,3)4/h7-13H2,1-6H3.
What are the key properties of 3,3,5,5-tetramethylhexyl hexanoate?
3,3,5,5-tetramethylhexyl hexanoate has a molecular weight of 256.43 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethylhexyl hexanoate is sourced from PubChem (CID 87469851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).