(2-ethyl-2-methylhexyl) acetate

C11H22O2 — CID 90020501

IUPAC(2-ethyl-2-methylhexyl) acetate
SMILESCCCCC(C)(CC)COC(C)=O
InChIInChI=1S/C11H22O2/c1-5-7-8-11(4,6-2)9-13-10(3)12/h5-9H2,1-4H3
InChIKeyPOOPLISAAKIVGP-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.16
Rot. Bonds6

About (2-ethyl-2-methylhexyl) acetate

(2-ethyl-2-methylhexyl) acetate (PubChem CID 90020501) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is (2-ethyl-2-methylhexyl) acetate.

Molecular Properties

Compound Name(2-ethyl-2-methylhexyl) acetate
PubChem CID90020501
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name(2-ethyl-2-methylhexyl) acetate
SMILESCCCCC(C)(CC)COC(C)=O
InChIInChI=1S/C11H22O2/c1-5-7-8-11(4,6-2)9-13-10(3)12/h5-9H2,1-4H3
InChIKeyPOOPLISAAKIVGP-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methyl-2-octyldodecyl) acetate
CID 138503914
(2-methyl-2-propylpentyl) acetate
CID 89417633
(2-acetyloxy-2-ethylhexyl) acetate
CID 131843569
(2-ethyl-2-methyloctyl) prop-2-enoate
CID 129132567
3-(methoxymethyl)-3-methylheptane
CID 91024730
(2,2-diethyl-3,3-dimethylbutyl) acetate
CID 21363584
methyl 2-(acetyloxymethyl)-2-butylhexanoate
CID 174735113
(2-ethyl-2-hydroxypentyl) acetate
CID 88749584
(2-butyl-2-methyloctyl) hexadecanoate
CID 138503948
(2-butyl-2-methyloctyl) tetradecanoate
CID 138503941
(2-methyl-2-tellanylbutyl) acetate
CID 175046736
(4-hexyl-4-methyl-2-oxodecyl) acetate
CID 138569199

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-methylhexyl) acetate?
The IUPAC name of (2-ethyl-2-methylhexyl) acetate (CID 90020501) is (2-ethyl-2-methylhexyl) acetate.
What is the SMILES notation for (2-ethyl-2-methylhexyl) acetate?
The canonical SMILES for (2-ethyl-2-methylhexyl) acetate is CCCCC(C)(CC)COC(C)=O.
What is the InChIKey of (2-ethyl-2-methylhexyl) acetate?
The InChIKey is POOPLISAAKIVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-5-7-8-11(4,6-2)9-13-10(3)12/h5-9H2,1-4H3.
What are the key properties of (2-ethyl-2-methylhexyl) acetate?
(2-ethyl-2-methylhexyl) acetate has a molecular weight of 186.29 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-methylhexyl) acetate is sourced from PubChem (CID 90020501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).