methyl 2-methylidene-4-(oxetan-2-yl)hexanoate

C11H18O3 — CID 174667375

IUPACmethyl 2-methylidene-4-(oxetan-2-yl)hexanoate
SMILESC=C(CC(CC)C1CCO1)C(=O)OC
InChIInChI=1S/C11H18O3/c1-4-9(10-5-6-14-10)7-8(2)11(12)13-3/h9-10H,2,4-7H2,1,3H3
InChIKeyKYKDRZQQIJAZAW-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds5

About methyl 2-methylidene-4-(oxetan-2-yl)hexanoate

methyl 2-methylidene-4-(oxetan-2-yl)hexanoate (PubChem CID 174667375) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-methylidene-4-(oxetan-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-methylidene-4-(oxetan-2-yl)hexanoate
PubChem CID174667375
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-methylidene-4-(oxetan-2-yl)hexanoate
SMILESC=C(CC(CC)C1CCO1)C(=O)OC
InChIInChI=1S/C11H18O3/c1-4-9(10-5-6-14-10)7-8(2)11(12)13-3/h9-10H,2,4-7H2,1,3H3
InChIKeyKYKDRZQQIJAZAW-UHFFFAOYSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylidene-4-(oxetan-2-yl)hexanoate?
The IUPAC name of methyl 2-methylidene-4-(oxetan-2-yl)hexanoate (CID 174667375) is methyl 2-methylidene-4-(oxetan-2-yl)hexanoate.
What is the SMILES notation for methyl 2-methylidene-4-(oxetan-2-yl)hexanoate?
The canonical SMILES for methyl 2-methylidene-4-(oxetan-2-yl)hexanoate is C=C(CC(CC)C1CCO1)C(=O)OC.
What is the InChIKey of methyl 2-methylidene-4-(oxetan-2-yl)hexanoate?
The InChIKey is KYKDRZQQIJAZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-9(10-5-6-14-10)7-8(2)11(12)13-3/h9-10H,2,4-7H2,1,3H3.
What are the key properties of methyl 2-methylidene-4-(oxetan-2-yl)hexanoate?
methyl 2-methylidene-4-(oxetan-2-yl)hexanoate has a molecular weight of 198.26 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylidene-4-(oxetan-2-yl)hexanoate is sourced from PubChem (CID 174667375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).