3-methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one

C26H40O2 — CID 118708708

IUPAC3-methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one
SMILESC=C1C(=O)OC(CCCCCCCCCCCCC)C1CCc1ccccc1
InChIInChI=1S/C26H40O2/c1-3-4-5-6-7-8-9-10-11-12-16-19-25-24(22(2)26(27)28-25)21-20-23-17-14-13-15-18-23/h13-15,17-18,24-25H,2-12,16,19-21H2,1H3
InChIKeyHLYSVKZGHQWXMO-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.42
Rot. Bonds15

About 3-methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one

3-methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one (PubChem CID 118708708) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is 3-methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one.

Molecular Properties

Compound Name3-methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one
PubChem CID118708708
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name3-methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one
SMILESC=C1C(=O)OC(CCCCCCCCCCCCC)C1CCc1ccccc1
InChIInChI=1S/C26H40O2/c1-3-4-5-6-7-8-9-10-11-12-16-19-25-24(22(2)26(27)28-25)21-20-23-17-14-13-15-18-23/h13-15,17-18,24-25H,2-12,16,19-21H2,1H3
InChIKeyHLYSVKZGHQWXMO-UHFFFAOYSA-N
XLogP7.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.42
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 3-methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one?
The IUPAC name of 3-methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one (CID 118708708) is 3-methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one.
What is the SMILES notation for 3-methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one?
The canonical SMILES for 3-methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one is C=C1C(=O)OC(CCCCCCCCCCCCC)C1CCc1ccccc1.
What is the InChIKey of 3-methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one?
The InChIKey is HLYSVKZGHQWXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2/c1-3-4-5-6-7-8-9-10-11-12-16-19-25-24(22(2)26(27)28-25)21-20-23-17-14-13-15-18-23/h13-15,17-18,24-25H,2-12,16,19-21H2,1H3.
What are the key properties of 3-methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one?
3-methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one has a molecular weight of 384.60 g/mol, XLogP of 7.42, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-4-(2-phenylethyl)-5-tridecyloxolan-2-one is sourced from PubChem (CID 118708708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).