4-ethyl-3-methylidene-5-tridecyloxolan-2-one

C20H36O2 — CID 118708707

IUPAC4-ethyl-3-methylidene-5-tridecyloxolan-2-one
SMILESC=C1C(=O)OC(CCCCCCCCCCCCC)C1CC
InChIInChI=1S/C20H36O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-18(5-2)17(3)20(21)22-19/h18-19H,3-16H2,1-2H3
InChIKeyXGHMVRSAJWZZHL-UHFFFAOYSA-N
MW308.51 g/mol
LogP6.20
Rot. Bonds13

About 4-ethyl-3-methylidene-5-tridecyloxolan-2-one

4-ethyl-3-methylidene-5-tridecyloxolan-2-one (PubChem CID 118708707) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 4-ethyl-3-methylidene-5-tridecyloxolan-2-one.

Molecular Properties

Compound Name4-ethyl-3-methylidene-5-tridecyloxolan-2-one
PubChem CID118708707
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name4-ethyl-3-methylidene-5-tridecyloxolan-2-one
SMILESC=C1C(=O)OC(CCCCCCCCCCCCC)C1CC
InChIInChI=1S/C20H36O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-18(5-2)17(3)20(21)22-19/h18-19H,3-16H2,1-2H3
InChIKeyXGHMVRSAJWZZHL-UHFFFAOYSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methylidene-5-tridecyloxolan-2-one?
The IUPAC name of 4-ethyl-3-methylidene-5-tridecyloxolan-2-one (CID 118708707) is 4-ethyl-3-methylidene-5-tridecyloxolan-2-one.
What is the SMILES notation for 4-ethyl-3-methylidene-5-tridecyloxolan-2-one?
The canonical SMILES for 4-ethyl-3-methylidene-5-tridecyloxolan-2-one is C=C1C(=O)OC(CCCCCCCCCCCCC)C1CC.
What is the InChIKey of 4-ethyl-3-methylidene-5-tridecyloxolan-2-one?
The InChIKey is XGHMVRSAJWZZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-18(5-2)17(3)20(21)22-19/h18-19H,3-16H2,1-2H3.
What are the key properties of 4-ethyl-3-methylidene-5-tridecyloxolan-2-one?
4-ethyl-3-methylidene-5-tridecyloxolan-2-one has a molecular weight of 308.51 g/mol, XLogP of 6.20, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methylidene-5-tridecyloxolan-2-one is sourced from PubChem (CID 118708707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).