4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde

C14H14O3 — CID 11776104

IUPAC4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde
SMILESCOCOc1ccc(C=O)cc1C#CC(C)=[14CH2]
InChIInChI=1S/C14H14O3/c1-11(2)4-6-13-8-12(9-15)5-7-14(13)17-10-16-3/h5,7-9H,1,10H2,2-3H3/i1+2
InChIKeyNBYCPXIAWKLSTB-NJFSPNSNSA-N
MW232.26 g/mol
LogP2.41
Rot. Bonds4

About 4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde

4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde (PubChem CID 11776104) has the molecular formula C14H14O3 and a molecular weight of 232.26 g/mol. Its IUPAC name is 4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde.

Molecular Properties

Compound Name4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde
PubChem CID11776104
Molecular FormulaC14H14O3
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde
SMILESCOCOc1ccc(C=O)cc1C#CC(C)=[14CH2]
InChIInChI=1S/C14H14O3/c1-11(2)4-6-13-8-12(9-15)5-7-14(13)17-10-16-3/h5,7-9H,1,10H2,2-3H3/i1+2
InChIKeyNBYCPXIAWKLSTB-NJFSPNSNSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.41
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde?
The IUPAC name of 4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde (CID 11776104) is 4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde.
What is the SMILES notation for 4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde?
The canonical SMILES for 4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde is COCOc1ccc(C=O)cc1C#CC(C)=[14CH2].
What is the InChIKey of 4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde?
The InChIKey is NBYCPXIAWKLSTB-NJFSPNSNSA-N. The full InChI is InChI=1S/C14H14O3/c1-11(2)4-6-13-8-12(9-15)5-7-14(13)17-10-16-3/h5,7-9H,1,10H2,2-3H3/i1+2.
What are the key properties of 4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde?
4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde has a molecular weight of 232.26 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde is sourced from PubChem (CID 11776104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).