methyl 3-(oxan-2-ylmethyl)but-3-enoate

C11H18O3 — CID 117268688

IUPACmethyl 3-(oxan-2-ylmethyl)but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCCCO1
InChIInChI=1S/C11H18O3/c1-9(8-11(12)13-2)7-10-5-3-4-6-14-10/h10H,1,3-8H2,2H3
InChIKeySQULDQDPGZKUHN-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds4

About methyl 3-(oxan-2-ylmethyl)but-3-enoate

methyl 3-(oxan-2-ylmethyl)but-3-enoate (PubChem CID 117268688) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 3-(oxan-2-ylmethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 3-(oxan-2-ylmethyl)but-3-enoate
PubChem CID117268688
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 3-(oxan-2-ylmethyl)but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCCCO1
InChIInChI=1S/C11H18O3/c1-9(8-11(12)13-2)7-10-5-3-4-6-14-10/h10H,1,3-8H2,2H3
InChIKeySQULDQDPGZKUHN-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(oxan-2-ylmethyl)but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxan-2-ylmethyl)but-3-enoate?
The IUPAC name of methyl 3-(oxan-2-ylmethyl)but-3-enoate (CID 117268688) is methyl 3-(oxan-2-ylmethyl)but-3-enoate.
What is the SMILES notation for methyl 3-(oxan-2-ylmethyl)but-3-enoate?
The canonical SMILES for methyl 3-(oxan-2-ylmethyl)but-3-enoate is C=C(CC(=O)OC)CC1CCCCO1.
What is the InChIKey of methyl 3-(oxan-2-ylmethyl)but-3-enoate?
The InChIKey is SQULDQDPGZKUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(8-11(12)13-2)7-10-5-3-4-6-14-10/h10H,1,3-8H2,2H3.
What are the key properties of methyl 3-(oxan-2-ylmethyl)but-3-enoate?
methyl 3-(oxan-2-ylmethyl)but-3-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxan-2-ylmethyl)but-3-enoate is sourced from PubChem (CID 117268688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).