oxan-4-yl 2-methylidenepentanoate

C11H18O3 — CID 162744191

IUPACoxan-4-yl 2-methylidenepentanoate
SMILESC=C(CCC)C(=O)OC1CCOCC1
InChIInChI=1S/C11H18O3/c1-3-4-9(2)11(12)14-10-5-7-13-8-6-10/h10H,2-8H2,1H3
InChIKeyCVBHZLRJQYIOGC-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds4

About oxan-4-yl 2-methylidenepentanoate

oxan-4-yl 2-methylidenepentanoate (PubChem CID 162744191) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is oxan-4-yl 2-methylidenepentanoate.

Molecular Properties

Compound Nameoxan-4-yl 2-methylidenepentanoate
PubChem CID162744191
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameoxan-4-yl 2-methylidenepentanoate
SMILESC=C(CCC)C(=O)OC1CCOCC1
InChIInChI=1S/C11H18O3/c1-3-4-9(2)11(12)14-10-5-7-13-8-6-10/h10H,2-8H2,1H3
InChIKeyCVBHZLRJQYIOGC-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2-methylidenepentanoate?
The IUPAC name of oxan-4-yl 2-methylidenepentanoate (CID 162744191) is oxan-4-yl 2-methylidenepentanoate.
What is the SMILES notation for oxan-4-yl 2-methylidenepentanoate?
The canonical SMILES for oxan-4-yl 2-methylidenepentanoate is C=C(CCC)C(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 2-methylidenepentanoate?
The InChIKey is CVBHZLRJQYIOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-9(2)11(12)14-10-5-7-13-8-6-10/h10H,2-8H2,1H3.
What are the key properties of oxan-4-yl 2-methylidenepentanoate?
oxan-4-yl 2-methylidenepentanoate 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 oxan-4-yl 2-methylidenepentanoate is sourced from PubChem (CID 162744191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).