2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one

C17H26O4 — CID 10732564

IUPAC2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one
SMILESCC(/C=C/C(O)C1CCCC1=O)=C\C1OCC(C)(C)CO1
InChIInChI=1S/C17H26O4/c1-12(9-16-20-10-17(2,3)11-21-16)7-8-15(19)13-5-4-6-14(13)18/h7-9,13,15-16,19H,4-6,10-11H2,1-3H3/b8-7+,12-9+
InChIKeyIPHWPECLJTWXEJ-ANKZSMJWSA-N
MW294.39 g/mol
LogP2.62
Rot. Bonds4

About 2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one

2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one (PubChem CID 10732564) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one
PubChem CID10732564
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one
SMILESCC(/C=C/C(O)C1CCCC1=O)=C\C1OCC(C)(C)CO1
InChIInChI=1S/C17H26O4/c1-12(9-16-20-10-17(2,3)11-21-16)7-8-15(19)13-5-4-6-14(13)18/h7-9,13,15-16,19H,4-6,10-11H2,1-3H3/b8-7+,12-9+
InChIKeyIPHWPECLJTWXEJ-ANKZSMJWSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one?
The IUPAC name of 2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one (CID 10732564) is 2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one.
What is the SMILES notation for 2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one?
The canonical SMILES for 2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one is CC(/C=C/C(O)C1CCCC1=O)=C\C1OCC(C)(C)CO1.
What is the InChIKey of 2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one?
The InChIKey is IPHWPECLJTWXEJ-ANKZSMJWSA-N. The full InChI is InChI=1S/C17H26O4/c1-12(9-16-20-10-17(2,3)11-21-16)7-8-15(19)13-5-4-6-14(13)18/h7-9,13,15-16,19H,4-6,10-11H2,1-3H3/b8-7+,12-9+.
What are the key properties of 2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one?
2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one has a molecular weight of 294.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one is sourced from PubChem (CID 10732564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).