(E)-5,5-diethoxy-3-methylpent-2-enal

C10H18O3 — CID 5324026

IUPAC(E)-5,5-diethoxy-3-methylpent-2-enal
SMILESCCOC(C/C(C)=C/C=O)OCC
InChIInChI=1S/C10H18O3/c1-4-12-10(13-5-2)8-9(3)6-7-11/h6-7,10H,4-5,8H2,1-3H3/b9-6+
InChIKeyDMCAMSMCWBWYFR-RMKNXTFCSA-N
MW186.25 g/mol
LogP1.92
Rot. Bonds7

About (E)-5,5-diethoxy-3-methylpent-2-enal

(E)-5,5-diethoxy-3-methylpent-2-enal (PubChem CID 5324026) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (E)-5,5-diethoxy-3-methylpent-2-enal.

Molecular Properties

Compound Name(E)-5,5-diethoxy-3-methylpent-2-enal
PubChem CID5324026
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(E)-5,5-diethoxy-3-methylpent-2-enal
SMILESCCOC(C/C(C)=C/C=O)OCC
InChIInChI=1S/C10H18O3/c1-4-12-10(13-5-2)8-9(3)6-7-11/h6-7,10H,4-5,8H2,1-3H3/b9-6+
InChIKeyDMCAMSMCWBWYFR-RMKNXTFCSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5,5-diethoxy-3-methylpent-2-enal?
The IUPAC name of (E)-5,5-diethoxy-3-methylpent-2-enal (CID 5324026) is (E)-5,5-diethoxy-3-methylpent-2-enal.
What is the SMILES notation for (E)-5,5-diethoxy-3-methylpent-2-enal?
The canonical SMILES for (E)-5,5-diethoxy-3-methylpent-2-enal is CCOC(C/C(C)=C/C=O)OCC.
What is the InChIKey of (E)-5,5-diethoxy-3-methylpent-2-enal?
The InChIKey is DMCAMSMCWBWYFR-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-12-10(13-5-2)8-9(3)6-7-11/h6-7,10H,4-5,8H2,1-3H3/b9-6+.
What are the key properties of (E)-5,5-diethoxy-3-methylpent-2-enal?
(E)-5,5-diethoxy-3-methylpent-2-enal has a molecular weight of 186.25 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-diethoxy-3-methylpent-2-enal is sourced from PubChem (CID 5324026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).