methyl 2-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)hexanoate

C13H24O4 — CID 154573569

IUPACmethyl 2-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)hexanoate
SMILESCCCCC(C(=O)OC)C1COC(C)(CC)O1
InChIInChI=1S/C13H24O4/c1-5-7-8-10(12(14)15-4)11-9-16-13(3,6-2)17-11/h10-11H,5-9H2,1-4H3
InChIKeyMNVKGMAWAVTULZ-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.51
Rot. Bonds6

About methyl 2-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)hexanoate

methyl 2-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)hexanoate (PubChem CID 154573569) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 2-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)hexanoate
PubChem CID154573569
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namemethyl 2-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)hexanoate
SMILESCCCCC(C(=O)OC)C1COC(C)(CC)O1
InChIInChI=1S/C13H24O4/c1-5-7-8-10(12(14)15-4)11-9-16-13(3,6-2)17-11/h10-11H,5-9H2,1-4H3
InChIKeyMNVKGMAWAVTULZ-UHFFFAOYSA-N
XLogP2.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 14188593
[(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 14188595
Ethyl 1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 336004
1,3-Dioxolane-2-acetic acid, 2-methyl-alpha-pentyl-, ethyl ester
CID 175122
[(2R,3S,4R)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 21773790
[(2S,3R,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 101421022
Ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 559688
1,4-Dioxaspiro[4.5]decane-6-acetic acid, ethyl ester
CID 567526
Methyl 1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 372311
(+)-Blastmycinone
CID 10999679
3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pentane-2,4-dione
CID 399503
3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pentane-2,4-dione
CID 400536

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)hexanoate?
The IUPAC name of methyl 2-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)hexanoate (CID 154573569) is methyl 2-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)hexanoate.
What is the SMILES notation for methyl 2-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)hexanoate?
The canonical SMILES for methyl 2-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)hexanoate is CCCCC(C(=O)OC)C1COC(C)(CC)O1.
What is the InChIKey of methyl 2-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)hexanoate?
The InChIKey is MNVKGMAWAVTULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-7-8-10(12(14)15-4)11-9-16-13(3,6-2)17-11/h10-11H,5-9H2,1-4H3.
What are the key properties of methyl 2-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)hexanoate?
methyl 2-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)hexanoate has a molecular weight of 244.33 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)hexanoate is sourced from PubChem (CID 154573569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).