3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde

C13H18O2 — CID 86324040

IUPAC3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde
SMILESCCOc1ccc(C=O)cc1[C@H](C)CC
InChIInChI=1S/C13H18O2/c1-4-10(3)12-8-11(9-14)6-7-13(12)15-5-2/h6-10H,4-5H2,1-3H3/t10-/m1/s1
InChIKeyAGLGDRRSJFBBBF-SNVBAGLBSA-N
MW206.28 g/mol
LogP3.41
Rot. Bonds5

About 3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde

3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde (PubChem CID 86324040) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde.

Molecular Properties

Compound Name3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde
PubChem CID86324040
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde
SMILESCCOc1ccc(C=O)cc1[C@H](C)CC
InChIInChI=1S/C13H18O2/c1-4-10(3)12-8-11(9-14)6-7-13(12)15-5-2/h6-10H,4-5H2,1-3H3/t10-/m1/s1
InChIKeyAGLGDRRSJFBBBF-SNVBAGLBSA-N
XLogP3.41
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 ≤ 53.41
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

3-[(2R)-butan-2-yl]-4-methoxybenzaldehyde
CID 86324038
3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde
CID 86324039
4-ethoxy-3-ethylbenzaldehyde
CID 53410104
4-ethoxy-3-(1-hydroxyethoxy)benzaldehyde
CID 21404165
3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde
CID 134640111
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
2-(2-ethoxy-4-formylphenoxy)butanoic acid
CID 64662356
3-ethoxy-4-[6-(2-ethoxy-4-formylphenoxy)hex-3-enoxy]benzaldehyde
CID 168878587
3-(2-ethoxy-4-formylphenoxy)butanamide
CID 123605101
4-[3-(diethylamino)-2-methylpropoxy]-3-ethoxybenzaldehyde
CID 82037892
3-ethoxy-4-hydroxybenzaldehyde;formic acid
CID 175904717
bis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate
CID 141176541

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde?
The IUPAC name of 3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde (CID 86324040) is 3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde.
What is the SMILES notation for 3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde?
The canonical SMILES for 3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde is CCOc1ccc(C=O)cc1[C@H](C)CC.
What is the InChIKey of 3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde?
The InChIKey is AGLGDRRSJFBBBF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-10(3)12-8-11(9-14)6-7-13(12)15-5-2/h6-10H,4-5H2,1-3H3/t10-/m1/s1.
What are the key properties of 3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde?
3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde has a molecular weight of 206.28 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde is sourced from PubChem (CID 86324040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).