3-methylbutyl 2-ethenoxyacetate

C9H16O3 — CID 20688883

IUPAC3-methylbutyl 2-ethenoxyacetate
SMILESC=COCC(=O)OCCC(C)C
InChIInChI=1S/C9H16O3/c1-4-11-7-9(10)12-6-5-8(2)3/h4,8H,1,5-7H2,2-3H3
InChIKeyFZQNSMCVCOOUSK-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.74
Rot. Bonds6

About 3-methylbutyl 2-ethenoxyacetate

3-methylbutyl 2-ethenoxyacetate (PubChem CID 20688883) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-methylbutyl 2-ethenoxyacetate.

Molecular Properties

Compound Name3-methylbutyl 2-ethenoxyacetate
PubChem CID20688883
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-methylbutyl 2-ethenoxyacetate
SMILESC=COCC(=O)OCCC(C)C
InChIInChI=1S/C9H16O3/c1-4-11-7-9(10)12-6-5-8(2)3/h4,8H,1,5-7H2,2-3H3
InChIKeyFZQNSMCVCOOUSK-UHFFFAOYSA-N
XLogP1.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Diisopentyl oxalate
CID 74914
2-Methylbutyl 2-acetyloxyacetate
CID 91695386
Diglycolic acid, di(3-methylbutyl) ester
CID 91691614
Diglycolic acid, isobutyl 2-methylbutyl ester
CID 91695727
Diglycolic acid, di(2-methylbutyl) ester
CID 91695785
Diglycolic acid, isobutyl 3-methylbutyl ester
CID 91695788
Diglycolic acid, butyl 3-methylbutyl ester
CID 91695793
Diglycolic acid, ethyl 3-methylbutyl ester
CID 91695893
Diglycolic acid, 3-methylbutyl propyl ester
CID 91695901
Diglycolic acid, ethyl 2-methylbutyl ester
CID 91699126
Diglycolic acid, 2-methylbutyl propyl ester
CID 91699233
Diglycolic acid, butyl 2-methylbutyl ester
CID 91699256

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-ethenoxyacetate?
The IUPAC name of 3-methylbutyl 2-ethenoxyacetate (CID 20688883) is 3-methylbutyl 2-ethenoxyacetate.
What is the SMILES notation for 3-methylbutyl 2-ethenoxyacetate?
The canonical SMILES for 3-methylbutyl 2-ethenoxyacetate is C=COCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-ethenoxyacetate?
The InChIKey is FZQNSMCVCOOUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-11-7-9(10)12-6-5-8(2)3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 3-methylbutyl 2-ethenoxyacetate?
3-methylbutyl 2-ethenoxyacetate has a molecular weight of 172.22 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-ethenoxyacetate is sourced from PubChem (CID 20688883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).