(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate

C16H28O3 — CID 85312889

IUPAC(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate
SMILESCCCCCC(=O)OC1CC2CCC1(C)OC2(C)C
InChIInChI=1S/C16H28O3/c1-5-6-7-8-14(17)18-13-11-12-9-10-16(13,4)19-15(12,2)3/h12-13H,5-11H2,1-4H3
InChIKeyLSLOEFWHWOYHGN-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.85
Rot. Bonds5

About (1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate

(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate (PubChem CID 85312889) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate.

Molecular Properties

Compound Name(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate
PubChem CID85312889
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate
SMILESCCCCCC(=O)OC1CC2CCC1(C)OC2(C)C
InChIInChI=1S/C16H28O3/c1-5-6-7-8-14(17)18-13-11-12-9-10-16(13,4)19-15(12,2)3/h12-13H,5-11H2,1-4H3
InChIKeyLSLOEFWHWOYHGN-UHFFFAOYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate
CID 101195112
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate
CID 6428966
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 168962192
cyclopropyl decanoate
CID 154321154
(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol
CID 101389805
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
CID 174833165
1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 170937807
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
cyclobutyl pentadecanoate
CID 46229794
3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate
CID 168962303

Frequently Asked Questions

What is the IUPAC name of (1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate?
The IUPAC name of (1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate (CID 85312889) is (1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate.
What is the SMILES notation for (1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate?
The canonical SMILES for (1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate is CCCCCC(=O)OC1CC2CCC1(C)OC2(C)C.
What is the InChIKey of (1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate?
The InChIKey is LSLOEFWHWOYHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-6-7-8-14(17)18-13-11-12-9-10-16(13,4)19-15(12,2)3/h12-13H,5-11H2,1-4H3.
What are the key properties of (1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate?
(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate has a molecular weight of 268.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate is sourced from PubChem (CID 85312889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).