3-methylidene-4-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one

C17H20O2 — CID 71727624

IUPAC3-methylidene-4-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one
SMILESC=C1C(=O)OC(/C=C/CCC)C1c1ccc(C)cc1
InChIInChI=1S/C17H20O2/c1-4-5-6-7-15-16(13(3)17(18)19-15)14-10-8-12(2)9-11-14/h6-11,15-16H,3-5H2,1-2H3/b7-6+
InChIKeyFTMNGGXCVSKSET-VOTSOKGWSA-N
MW256.34 g/mol
LogP3.92
Rot. Bonds4

About 3-methylidene-4-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one

3-methylidene-4-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one (PubChem CID 71727624) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-methylidene-4-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name3-methylidene-4-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one
PubChem CID71727624
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name3-methylidene-4-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one
SMILESC=C1C(=O)OC(/C=C/CCC)C1c1ccc(C)cc1
InChIInChI=1S/C17H20O2/c1-4-5-6-7-15-16(13(3)17(18)19-15)14-10-8-12(2)9-11-14/h6-11,15-16H,3-5H2,1-2H3/b7-6+
InChIKeyFTMNGGXCVSKSET-VOTSOKGWSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one?
The IUPAC name of 3-methylidene-4-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one (CID 71727624) is 3-methylidene-4-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one.
What is the SMILES notation for 3-methylidene-4-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one?
The canonical SMILES for 3-methylidene-4-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one is C=C1C(=O)OC(/C=C/CCC)C1c1ccc(C)cc1.
What is the InChIKey of 3-methylidene-4-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one?
The InChIKey is FTMNGGXCVSKSET-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H20O2/c1-4-5-6-7-15-16(13(3)17(18)19-15)14-10-8-12(2)9-11-14/h6-11,15-16H,3-5H2,1-2H3/b7-6+.
What are the key properties of 3-methylidene-4-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one?
3-methylidene-4-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one has a molecular weight of 256.34 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-4-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one is sourced from PubChem (CID 71727624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).