methyl 2-(acetyloxymethyl)-2-butylhexanoate

C14H26O4 — CID 174735113

IUPACmethyl 2-(acetyloxymethyl)-2-butylhexanoate
SMILESCCCCC(CCCC)(COC(C)=O)C(=O)OC
InChIInChI=1S/C14H26O4/c1-5-7-9-14(10-8-6-2,13(16)17-4)11-18-12(3)15/h5-11H2,1-4H3
InChIKeyONBBUKDFXYAIAH-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds9

About methyl 2-(acetyloxymethyl)-2-butylhexanoate

methyl 2-(acetyloxymethyl)-2-butylhexanoate (PubChem CID 174735113) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 2-(acetyloxymethyl)-2-butylhexanoate.

Molecular Properties

Compound Namemethyl 2-(acetyloxymethyl)-2-butylhexanoate
PubChem CID174735113
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namemethyl 2-(acetyloxymethyl)-2-butylhexanoate
SMILESCCCCC(CCCC)(COC(C)=O)C(=O)OC
InChIInChI=1S/C14H26O4/c1-5-7-9-14(10-8-6-2,13(16)17-4)11-18-12(3)15/h5-11H2,1-4H3
InChIKeyONBBUKDFXYAIAH-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

λ2-stannane;methyl 2,2-dibutylhexanoate
CID 174859558
methyl 2-butyl-2-(hydroxymethyl)hexanoate
CID 175319412
methyl 2-amino-2-butylhexanoate;hydrochloride
CID 162216697
(2-ethyl-2-methylhexyl) acetate
CID 90020501
methyl 5-amino-2,2-diethylpentanoate
CID 18784900
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
(2-acetyloxy-2-ethylhexyl) acetate
CID 131843569
(2-methyl-2-octyldodecyl) acetate
CID 138503914
methyl 2-methoxy-2-methylhexanoate
CID 91619299
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate
CID 106489994
bromo 2,2-dibutylhexanoate
CID 90814131
(2-methyl-2-propylpentyl) acetate
CID 89417633

Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetyloxymethyl)-2-butylhexanoate?
The IUPAC name of methyl 2-(acetyloxymethyl)-2-butylhexanoate (CID 174735113) is methyl 2-(acetyloxymethyl)-2-butylhexanoate.
What is the SMILES notation for methyl 2-(acetyloxymethyl)-2-butylhexanoate?
The canonical SMILES for methyl 2-(acetyloxymethyl)-2-butylhexanoate is CCCCC(CCCC)(COC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-(acetyloxymethyl)-2-butylhexanoate?
The InChIKey is ONBBUKDFXYAIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-7-9-14(10-8-6-2,13(16)17-4)11-18-12(3)15/h5-11H2,1-4H3.
What are the key properties of methyl 2-(acetyloxymethyl)-2-butylhexanoate?
methyl 2-(acetyloxymethyl)-2-butylhexanoate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetyloxymethyl)-2-butylhexanoate is sourced from PubChem (CID 174735113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).