methyl 2-(oxan-2-yl)hex-3-enoate

C12H20O3 — CID 70505954

IUPACmethyl 2-(oxan-2-yl)hex-3-enoate
SMILESCCC=CC(C(=O)OC)C1CCCCO1
InChIInChI=1S/C12H20O3/c1-3-4-7-10(12(13)14-2)11-8-5-6-9-15-11/h4,7,10-11H,3,5-6,8-9H2,1-2H3
InChIKeyHVQMBKIQOUOZLW-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-(oxan-2-yl)hex-3-enoate

methyl 2-(oxan-2-yl)hex-3-enoate (PubChem CID 70505954) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 2-(oxan-2-yl)hex-3-enoate.

Molecular Properties

Compound Namemethyl 2-(oxan-2-yl)hex-3-enoate
PubChem CID70505954
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 2-(oxan-2-yl)hex-3-enoate
SMILESCCC=CC(C(=O)OC)C1CCCCO1
InChIInChI=1S/C12H20O3/c1-3-4-7-10(12(13)14-2)11-8-5-6-9-15-11/h4,7,10-11H,3,5-6,8-9H2,1-2H3
InChIKeyHVQMBKIQOUOZLW-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(oxan-2-yl)hex-3-enoate?
The IUPAC name of methyl 2-(oxan-2-yl)hex-3-enoate (CID 70505954) is methyl 2-(oxan-2-yl)hex-3-enoate.
What is the SMILES notation for methyl 2-(oxan-2-yl)hex-3-enoate?
The canonical SMILES for methyl 2-(oxan-2-yl)hex-3-enoate is CCC=CC(C(=O)OC)C1CCCCO1.
What is the InChIKey of methyl 2-(oxan-2-yl)hex-3-enoate?
The InChIKey is HVQMBKIQOUOZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-4-7-10(12(13)14-2)11-8-5-6-9-15-11/h4,7,10-11H,3,5-6,8-9H2,1-2H3.
What are the key properties of methyl 2-(oxan-2-yl)hex-3-enoate?
methyl 2-(oxan-2-yl)hex-3-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxan-2-yl)hex-3-enoate is sourced from PubChem (CID 70505954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).