(2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate

C16H30O3 — CID 144582855

IUPAC(2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate
SMILESCCCCC(C)(CC)C(=O)OCC1CCOC(C)C1
InChIInChI=1S/C16H30O3/c1-5-7-9-16(4,6-2)15(17)19-12-14-8-10-18-13(3)11-14/h13-14H,5-12H2,1-4H3
InChIKeyMMXPFNUWCXTDOI-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.95
Rot. Bonds7

About (2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate

(2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate (PubChem CID 144582855) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is (2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate.

Molecular Properties

Compound Name(2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate
PubChem CID144582855
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name(2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate
SMILESCCCCC(C)(CC)C(=O)OCC1CCOC(C)C1
InChIInChI=1S/C16H30O3/c1-5-7-9-16(4,6-2)15(17)19-12-14-8-10-18-13(3)11-14/h13-14H,5-12H2,1-4H3
InChIKeyMMXPFNUWCXTDOI-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate
CID 166926178
[4-[(2-methyloxan-4-yl)methoxycarbonyloxymethyl]cyclohexyl]methyl (6-methyloxan-3-yl)methyl carbonate
CID 143933568
ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 142894147
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate
CID 167130799
oxan-4-ylmethyl 2-amino-2-methylbutanoate
CID 79797909
5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate
CID 156511246
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
[(2S,4R)-2-methyloxan-4-yl]methanamine
CID 95335813
2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate
CID 170107844
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,3,3-trimethylhexanoate
CID 118214259
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068

Frequently Asked Questions

What is the IUPAC name of (2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate?
The IUPAC name of (2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate (CID 144582855) is (2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate.
What is the SMILES notation for (2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate?
The canonical SMILES for (2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate is CCCCC(C)(CC)C(=O)OCC1CCOC(C)C1.
What is the InChIKey of (2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate?
The InChIKey is MMXPFNUWCXTDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-5-7-9-16(4,6-2)15(17)19-12-14-8-10-18-13(3)11-14/h13-14H,5-12H2,1-4H3.
What are the key properties of (2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate?
(2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate has a molecular weight of 270.41 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate is sourced from PubChem (CID 144582855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).