1,1-dimethoxyethane;2-phenylpropanal

C13H20O3 — CID 87274023

IUPAC1,1-dimethoxyethane;2-phenylpropanal
SMILESCC(C=O)c1ccccc1.COC(C)OC
InChIInChI=1S/C9H10O.C4H10O2/c1-8(7-10)9-5-3-2-4-6-9;1-4(5-2)6-3/h2-8H,1H3;4H,1-3H3
InChIKeyIXKNNSYWACKJRY-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.61
Rot. Bonds4

About 1,1-dimethoxyethane;2-phenylpropanal

1,1-dimethoxyethane;2-phenylpropanal (PubChem CID 87274023) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1,1-dimethoxyethane;2-phenylpropanal.

Molecular Properties

Compound Name1,1-dimethoxyethane;2-phenylpropanal
PubChem CID87274023
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1,1-dimethoxyethane;2-phenylpropanal
SMILESCC(C=O)c1ccccc1.COC(C)OC
InChIInChI=1S/C9H10O.C4H10O2/c1-8(7-10)9-5-3-2-4-6-9;1-4(5-2)6-3/h2-8H,1H3;4H,1-3H3
InChIKeyIXKNNSYWACKJRY-UHFFFAOYSA-N
XLogP2.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.61
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'}

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Related Compounds

(2S)-2-(4-methoxyphenyl)propanal
CID 11137473
(2R)-2-(3-phenoxyphenyl)propanal
CID 92977533
2-(4-sulfanylphenyl)propanal
CID 134639265
2-methyl-3-phenylbutanal
CID 3024886
2-(3-benzylphenyl)propanal
CID 14882415
[(Z)-4-methoxybut-3-en-2-yl]benzene
CID 10558945
1-methoxyethylbenzene;methyl formate;propane
CID 161186417
(2R)-2-(4-bromophenyl)propanal
CID 39243198
1,1-dimethoxyethane;2-fluorobenzaldehyde
CID 88679380
methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate
CID 605628
(2R)-2-(3-methylphenyl)propanal
CID 15372593
(2S)-2-(3-methylphenyl)propanal
CID 124547254

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxyethane;2-phenylpropanal?
The IUPAC name of 1,1-dimethoxyethane;2-phenylpropanal (CID 87274023) is 1,1-dimethoxyethane;2-phenylpropanal.
What is the SMILES notation for 1,1-dimethoxyethane;2-phenylpropanal?
The canonical SMILES for 1,1-dimethoxyethane;2-phenylpropanal is CC(C=O)c1ccccc1.COC(C)OC.
What is the InChIKey of 1,1-dimethoxyethane;2-phenylpropanal?
The InChIKey is IXKNNSYWACKJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C4H10O2/c1-8(7-10)9-5-3-2-4-6-9;1-4(5-2)6-3/h2-8H,1H3;4H,1-3H3.
What are the key properties of 1,1-dimethoxyethane;2-phenylpropanal?
1,1-dimethoxyethane;2-phenylpropanal has a molecular weight of 224.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyethane;2-phenylpropanal is sourced from PubChem (CID 87274023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).