ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate

C10H22O5 — CID 146356038

IUPACethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate
SMILESCOC(C)(C)CCOC(C)=O.OCCO
InChIInChI=1S/C8H16O3.C2H6O2/c1-7(9)11-6-5-8(2,3)10-4;3-1-2-4/h5-6H2,1-4H3;3-4H,1-2H2
InChIKeyPMAJVQDOTUXHRI-UHFFFAOYSA-N
MW222.28 g/mol
LogP0.34
Rot. Bonds5

About ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate

ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate (PubChem CID 146356038) has the molecular formula C10H22O5 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate.

Molecular Properties

Compound Nameethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate
PubChem CID146356038
Molecular FormulaC10H22O5
Molecular Weight222.28 g/mol
Exact Mass222.15
IUPAC Nameethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate
SMILESCOC(C)(C)CCOC(C)=O.OCCO
InChIInChI=1S/C8H16O3.C2H6O2/c1-7(9)11-6-5-8(2,3)10-4;3-1-2-4/h5-6H2,1-4H3;3-4H,1-2H2
InChIKeyPMAJVQDOTUXHRI-UHFFFAOYSA-N
XLogP0.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

acetic acid;(3-methoxy-3-methylbutyl) acetate
CID 162329695
(3-methoxy-3-methylbutoxy)carbonyl (3-methoxy-3-methylbutyl) carbonate
CID 140987016
(3-methoxy-3-methylbutyl) 2-methoxyacetate
CID 44602909
3-(3-methoxy-3-methylbutoxy)-3-methylbutan-2-one
CID 123396731
carboxyoxy (3-methoxy-3-methylbutyl) carbonate
CID 87697093
(3-methoxy-3-methylbutyl) but-2-enoate
CID 161484062
4-(3-methoxy-3-methylbutoxy)butan-2-one
CID 58421309
3-methoxy-3-methylbutan-1-ol;hydrate
CID 141489643
copper;3-methoxy-3-methylbutan-1-ol
CID 87410693
(3-methoxy-3-methylbutyl) (2R)-2-amino-4-methylsulfanylbutanoate
CID 106666200
[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate
CID 118407791
2-hydroxyethyl acetate;2-methoxyethyl acetate
CID 159506787

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate?
The IUPAC name of ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate (CID 146356038) is ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate.
What is the SMILES notation for ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate?
The canonical SMILES for ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate is COC(C)(C)CCOC(C)=O.OCCO.
What is the InChIKey of ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate?
The InChIKey is PMAJVQDOTUXHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3.C2H6O2/c1-7(9)11-6-5-8(2,3)10-4;3-1-2-4/h5-6H2,1-4H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate?
ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate has a molecular weight of 222.28 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate is sourced from PubChem (CID 146356038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).