5-[(5E,7E,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one

C22H34O5 — CID 11494615

IUPAC5-[(5E,7E,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one
SMILESC/C=C(\C)C(O)C(C)/C=C/C=C(\C)CCC(O)CC1=C(C)C(=O)C(C)(O)O1
InChIInChI=1S/C22H34O5/c1-7-15(3)20(24)16(4)10-8-9-14(2)11-12-18(23)13-19-17(5)21(25)22(6,26)27-19/h7-10,16,18,20,23-24,26H,11-13H2,1-6H3/b10-8+,14-9+,15-7+
InChIKeyOQJGVHFFWCZBBJ-BLBCACECSA-N
MW378.51 g/mol
LogP3.57
Rot. Bonds9

About 5-[(5E,7E,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one

5-[(5E,7E,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one (PubChem CID 11494615) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 5-[(5E,7E,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one.

Molecular Properties

Compound Name5-[(5E,7E,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one
PubChem CID11494615
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name5-[(5E,7E,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one
SMILESC/C=C(\C)C(O)C(C)/C=C/C=C(\C)CCC(O)CC1=C(C)C(=O)C(C)(O)O1
InChIInChI=1S/C22H34O5/c1-7-15(3)20(24)16(4)10-8-9-14(2)11-12-18(23)13-19-17(5)21(25)22(6,26)27-19/h7-10,16,18,20,23-24,26H,11-13H2,1-6H3/b10-8+,14-9+,15-7+
InChIKeyOQJGVHFFWCZBBJ-BLBCACECSA-N
XLogP3.57
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5E,7E,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one?
The IUPAC name of 5-[(5E,7E,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one (CID 11494615) is 5-[(5E,7E,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one.
What is the SMILES notation for 5-[(5E,7E,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one?
The canonical SMILES for 5-[(5E,7E,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one is C/C=C(\C)C(O)C(C)/C=C/C=C(\C)CCC(O)CC1=C(C)C(=O)C(C)(O)O1.
What is the InChIKey of 5-[(5E,7E,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one?
The InChIKey is OQJGVHFFWCZBBJ-BLBCACECSA-N. The full InChI is InChI=1S/C22H34O5/c1-7-15(3)20(24)16(4)10-8-9-14(2)11-12-18(23)13-19-17(5)21(25)22(6,26)27-19/h7-10,16,18,20,23-24,26H,11-13H2,1-6H3/b10-8+,14-9+,15-7+.
What are the key properties of 5-[(5E,7E,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one?
5-[(5E,7E,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one has a molecular weight of 378.51 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5E,7E,11E)-2,10-dihydroxy-5,9,11-trimethyltrideca-5,7,11-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one is sourced from PubChem (CID 11494615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).