2-ethyl-2-(3-methoxyphenyl)butanal

C13H18O2 — CID 154306281

IUPAC2-ethyl-2-(3-methoxyphenyl)butanal
SMILESCCC(C=O)(CC)c1cccc(OC)c1
InChIInChI=1S/C13H18O2/c1-4-13(5-2,10-14)11-7-6-8-12(9-11)15-3/h6-10H,4-5H2,1-3H3
InChIKeyXNQUVGOOPDSMSW-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.95
Rot. Bonds5

About 2-ethyl-2-(3-methoxyphenyl)butanal

2-ethyl-2-(3-methoxyphenyl)butanal (PubChem CID 154306281) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-ethyl-2-(3-methoxyphenyl)butanal.

Molecular Properties

Compound Name2-ethyl-2-(3-methoxyphenyl)butanal
PubChem CID154306281
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-ethyl-2-(3-methoxyphenyl)butanal
SMILESCCC(C=O)(CC)c1cccc(OC)c1
InChIInChI=1S/C13H18O2/c1-4-13(5-2,10-14)11-7-6-8-12(9-11)15-3/h6-10H,4-5H2,1-3H3
InChIKeyXNQUVGOOPDSMSW-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-2-(3-methoxyphenyl)acetaldehyde
CID 105441968
2-ethyl-2-(3-methoxyphenyl)propanedioic acid
CID 165450739
anisole;butane;2,2-dimethylpropanal
CID 142135610
3-(3-methoxyphenyl)-4-oxo-3-phenylhexanal
CID 57213666
1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
1-(2-chloropropan-2-yl)-3-methoxybenzene
CID 67293562
(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093
formaldehyde;2-(3-methoxyphenyl)propan-2-amine
CID 143998972
1-(1,1-difluoro-2-methylpropyl)-3-methoxybenzene
CID 116841485
methyl 2-hydrazinyl-2-(3-methoxyphenyl)propanoate;hydrochloride
CID 155757771
2-[(3-methoxyphenyl)-diphenylmethyl]naphthalene
CID 54231735
2-ethoxy-2-(3-methoxyphenyl)propanoic acid
CID 114987500

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(3-methoxyphenyl)butanal?
The IUPAC name of 2-ethyl-2-(3-methoxyphenyl)butanal (CID 154306281) is 2-ethyl-2-(3-methoxyphenyl)butanal.
What is the SMILES notation for 2-ethyl-2-(3-methoxyphenyl)butanal?
The canonical SMILES for 2-ethyl-2-(3-methoxyphenyl)butanal is CCC(C=O)(CC)c1cccc(OC)c1.
What is the InChIKey of 2-ethyl-2-(3-methoxyphenyl)butanal?
The InChIKey is XNQUVGOOPDSMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-13(5-2,10-14)11-7-6-8-12(9-11)15-3/h6-10H,4-5H2,1-3H3.
What are the key properties of 2-ethyl-2-(3-methoxyphenyl)butanal?
2-ethyl-2-(3-methoxyphenyl)butanal has a molecular weight of 206.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(3-methoxyphenyl)butanal is sourced from PubChem (CID 154306281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).