6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one

C18H26O4 — CID 135010176

IUPAC6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one
SMILESCC(C)=CCC/C(C)=C/Cc1cc(O)c(CC(C)O)c(=O)o1
InChIInChI=1S/C18H26O4/c1-12(2)6-5-7-13(3)8-9-15-11-17(20)16(10-14(4)19)18(21)22-15/h6,8,11,14,19-20H,5,7,9-10H2,1-4H3/b13-8+
InChIKeyWUZGWXAXWIUXIP-MDWZMJQESA-N
MW306.40 g/mol
LogP3.50
Rot. Bonds7

About 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one

6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one (PubChem CID 135010176) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one.

Molecular Properties

Compound Name6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one
PubChem CID135010176
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one
SMILESCC(C)=CCC/C(C)=C/Cc1cc(O)c(CC(C)O)c(=O)o1
InChIInChI=1S/C18H26O4/c1-12(2)6-5-7-13(3)8-9-15-11-17(20)16(10-14(4)19)18(21)22-15/h6,8,11,14,19-20H,5,7,9-10H2,1-4H3/b13-8+
InChIKeyWUZGWXAXWIUXIP-MDWZMJQESA-N
XLogP3.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one?
The IUPAC name of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one (CID 135010176) is 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one.
What is the SMILES notation for 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one?
The canonical SMILES for 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one is CC(C)=CCC/C(C)=C/Cc1cc(O)c(CC(C)O)c(=O)o1.
What is the InChIKey of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one?
The InChIKey is WUZGWXAXWIUXIP-MDWZMJQESA-N. The full InChI is InChI=1S/C18H26O4/c1-12(2)6-5-7-13(3)8-9-15-11-17(20)16(10-14(4)19)18(21)22-15/h6,8,11,14,19-20H,5,7,9-10H2,1-4H3/b13-8+.
What are the key properties of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one?
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one has a molecular weight of 306.40 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-(2-hydroxypropyl)pyran-2-one is sourced from PubChem (CID 135010176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).