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

C19H30O5 — CID 11209947

IUPAC(2Z)-2-[[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-yl]methylidene]butanal
SMILESCCOC1CC(CC2OCC(C)(C)CO2)C(/C=C(\C=O)CC)=CO1
InChIInChI=1S/C19H30O5/c1-5-14(10-20)7-16-11-22-17(21-6-2)8-15(16)9-18-23-12-19(3,4)13-24-18/h7,10-11,15,17-18H,5-6,8-9,12-13H2,1-4H3/b14-7-
InChIKeyYXXZAAULGJHVMF-AUWJEWJLSA-N
MW338.44 g/mol
LogP3.59
Rot. Bonds7

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

(2Z)-2-[[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-yl]methylidene]butanal (PubChem CID 11209947) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (2Z)-2-[[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-yl]methylidene]butanal.

Molecular Properties

Compound Name(2Z)-2-[[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-yl]methylidene]butanal
PubChem CID11209947
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(2Z)-2-[[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-yl]methylidene]butanal
SMILESCCOC1CC(CC2OCC(C)(C)CO2)C(/C=C(\C=O)CC)=CO1
InChIInChI=1S/C19H30O5/c1-5-14(10-20)7-16-11-22-17(21-6-2)8-15(16)9-18-23-12-19(3,4)13-24-18/h7,10-11,15,17-18H,5-6,8-9,12-13H2,1-4H3/b14-7-
InChIKeyYXXZAAULGJHVMF-AUWJEWJLSA-N
XLogP3.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.59
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'}

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Related Compounds

4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde
CID 11289108
(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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-yl]methylidene]butanal?
The IUPAC name of (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) is (2Z)-2-[[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-yl]methylidene]butanal.
What is the SMILES notation for (2Z)-2-[[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-yl]methylidene]butanal?
The canonical SMILES for (2Z)-2-[[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-yl]methylidene]butanal is CCOC1CC(CC2OCC(C)(C)CO2)C(/C=C(\C=O)CC)=CO1.
What is the InChIKey of (2Z)-2-[[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-yl]methylidene]butanal?
The InChIKey is YXXZAAULGJHVMF-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H30O5/c1-5-14(10-20)7-16-11-22-17(21-6-2)8-15(16)9-18-23-12-19(3,4)13-24-18/h7,10-11,15,17-18H,5-6,8-9,12-13H2,1-4H3/b14-7-.
What are the key properties of (2Z)-2-[[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-yl]methylidene]butanal?
(2Z)-2-[[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-yl]methylidene]butanal has a molecular weight of 338.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-yl]methylidene]butanal is sourced from PubChem (CID 11209947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).