(Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal

C19H30O5 — CID 11484532

IUPAC(Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal
SMILESCCOC1OC=C(/C=C(/C)C=O)C(CC2OCC(C)(C)CO2)C1C
InChIInChI=1S/C19H30O5/c1-6-21-18-14(3)16(15(10-22-18)7-13(2)9-20)8-17-23-11-19(4,5)12-24-17/h7,9-10,14,16-18H,6,8,11-12H2,1-5H3/b13-7-
InChIKeyNSYLIQJQNHTHCH-QPEQYQDCSA-N
MW338.44 g/mol
LogP3.45
Rot. Bonds6

About (Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal

(Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal (PubChem CID 11484532) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal.

Molecular Properties

Compound Name(Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal
PubChem CID11484532
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal
SMILESCCOC1OC=C(/C=C(/C)C=O)C(CC2OCC(C)(C)CO2)C1C
InChIInChI=1S/C19H30O5/c1-6-21-18-14(3)16(15(10-22-18)7-13(2)9-20)8-17-23-11-19(4,5)12-24-17/h7,9-10,14,16-18H,6,8,11-12H2,1-5H3/b13-7-
InChIKeyNSYLIQJQNHTHCH-QPEQYQDCSA-N
XLogP3.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal with MolForge

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Launch Full Analysis

Related Compounds

(2Z)-2-[[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-yl]methylidene]butanal
CID 11209947
4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde
CID 11358451

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal?
The IUPAC name of (Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal (CID 11484532) is (Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal.
What is the SMILES notation for (Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal?
The canonical SMILES for (Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal is CCOC1OC=C(/C=C(/C)C=O)C(CC2OCC(C)(C)CO2)C1C.
What is the InChIKey of (Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal?
The InChIKey is NSYLIQJQNHTHCH-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H30O5/c1-6-21-18-14(3)16(15(10-22-18)7-13(2)9-20)8-17-23-11-19(4,5)12-24-17/h7,9-10,14,16-18H,6,8,11-12H2,1-5H3/b13-7-.
What are the key properties of (Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal?
(Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal has a molecular weight of 338.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal is sourced from PubChem (CID 11484532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).