5-[2-(1,4-dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal

C17H24O3 — CID 163794400

IUPAC5-[2-(1,4-dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal
SMILESCC(C=CC1=C(C2COCCO2)CCC1(C)C)=CC=O
InChIInChI=1S/C17H24O3/c1-13(7-9-18)4-5-15-14(6-8-17(15,2)3)16-12-19-10-11-20-16/h4-5,7,9,16H,6,8,10-12H2,1-3H3
InChIKeyMZNUCDCMHAIJAU-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.22
Rot. Bonds4

About 5-[2-(1,4-dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal

5-[2-(1,4-dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal (PubChem CID 163794400) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 5-[2-(1,4-dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal.

Molecular Properties

Compound Name5-[2-(1,4-dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal
PubChem CID163794400
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name5-[2-(1,4-dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal
SMILESCC(C=CC1=C(C2COCCO2)CCC1(C)C)=CC=O
InChIInChI=1S/C17H24O3/c1-13(7-9-18)4-5-15-14(6-8-17(15,2)3)16-12-19-10-11-20-16/h4-5,7,9,16H,6,8,10-12H2,1-3H3
InChIKeyMZNUCDCMHAIJAU-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,4-dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal?
The IUPAC name of 5-[2-(1,4-dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal (CID 163794400) is 5-[2-(1,4-dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal.
What is the SMILES notation for 5-[2-(1,4-dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal?
The canonical SMILES for 5-[2-(1,4-dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal is CC(C=CC1=C(C2COCCO2)CCC1(C)C)=CC=O.
What is the InChIKey of 5-[2-(1,4-dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal?
The InChIKey is MZNUCDCMHAIJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-13(7-9-18)4-5-15-14(6-8-17(15,2)3)16-12-19-10-11-20-16/h4-5,7,9,16H,6,8,10-12H2,1-3H3.
What are the key properties of 5-[2-(1,4-dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal?
5-[2-(1,4-dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal has a molecular weight of 276.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,4-dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal is sourced from PubChem (CID 163794400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).