1,1-diethoxyethane;ethene;3-(2-pyridin-3-ylethyl)benzaldehyde

C22H31NO3 — CID 88650579

IUPAC1,1-diethoxyethane;ethene;3-(2-pyridin-3-ylethyl)benzaldehyde
SMILESC=C.CCOC(C)OCC.O=Cc1cccc(CCc2cccnc2)c1
InChIInChI=1S/C14H13NO.C6H14O2.C2H4/c16-11-14-4-1-3-12(9-14)6-7-13-5-2-8-15-10-13;1-4-7-6(3)8-5-2;1-2/h1-5,8-11H,6-7H2;6H,4-5H2,1-3H3;1-2H2
InChIKeyALLGUUHHBWJPPJ-UHFFFAOYSA-N
MW357.49 g/mol
LogP4.89
Rot. Bonds8

About 1,1-diethoxyethane;ethene;3-(2-pyridin-3-ylethyl)benzaldehyde

1,1-diethoxyethane;ethene;3-(2-pyridin-3-ylethyl)benzaldehyde (PubChem CID 88650579) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 1,1-diethoxyethane;ethene;3-(2-pyridin-3-ylethyl)benzaldehyde.

Molecular Properties

Compound Name1,1-diethoxyethane;ethene;3-(2-pyridin-3-ylethyl)benzaldehyde
PubChem CID88650579
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name1,1-diethoxyethane;ethene;3-(2-pyridin-3-ylethyl)benzaldehyde
SMILESC=C.CCOC(C)OCC.O=Cc1cccc(CCc2cccnc2)c1
InChIInChI=1S/C14H13NO.C6H14O2.C2H4/c16-11-14-4-1-3-12(9-14)6-7-13-5-2-8-15-10-13;1-4-7-6(3)8-5-2;1-2/h1-5,8-11H,6-7H2;6H,4-5H2,1-3H3;1-2H2
InChIKeyALLGUUHHBWJPPJ-UHFFFAOYSA-N
XLogP4.89
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-diethoxyethane;ethene;3-[(3-ethylcyclohexyl)methyl]benzaldehyde
CID 88539733
3-(1-pyridin-3-ylethyl)benzaldehyde
CID 174510753
3-(4-methylpentyl)benzaldehyde
CID 139685907
3-(1-pyridin-3-ylethoxy)benzaldehyde
CID 82037066
pyridine-3-carbaldehyde;triethylborane
CID 10976604
2,2,2-trifluoro-N-(3-formylphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 23521656
3-fluoro-4-(2-pyridin-3-ylethoxy)benzaldehyde
CID 107689567
3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzaldehyde
CID 16770145
3-[2-(4-methyl-2-pyridinyl)ethyl]benzaldehyde
CID 121300992
benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol
CID 88673769
3-[[4-(diethoxymethyl)phenyl]methyl]pyridine
CID 12882176
3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol
CID 157231949

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;ethene;3-(2-pyridin-3-ylethyl)benzaldehyde?
The IUPAC name of 1,1-diethoxyethane;ethene;3-(2-pyridin-3-ylethyl)benzaldehyde (CID 88650579) is 1,1-diethoxyethane;ethene;3-(2-pyridin-3-ylethyl)benzaldehyde.
What is the SMILES notation for 1,1-diethoxyethane;ethene;3-(2-pyridin-3-ylethyl)benzaldehyde?
The canonical SMILES for 1,1-diethoxyethane;ethene;3-(2-pyridin-3-ylethyl)benzaldehyde is C=C.CCOC(C)OCC.O=Cc1cccc(CCc2cccnc2)c1.
What is the InChIKey of 1,1-diethoxyethane;ethene;3-(2-pyridin-3-ylethyl)benzaldehyde?
The InChIKey is ALLGUUHHBWJPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO.C6H14O2.C2H4/c16-11-14-4-1-3-12(9-14)6-7-13-5-2-8-15-10-13;1-4-7-6(3)8-5-2;1-2/h1-5,8-11H,6-7H2;6H,4-5H2,1-3H3;1-2H2.
What are the key properties of 1,1-diethoxyethane;ethene;3-(2-pyridin-3-ylethyl)benzaldehyde?
1,1-diethoxyethane;ethene;3-(2-pyridin-3-ylethyl)benzaldehyde has a molecular weight of 357.49 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;ethene;3-(2-pyridin-3-ylethyl)benzaldehyde is sourced from PubChem (CID 88650579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).