3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde

C12H16O3 — CID 28744661

IUPAC3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde
SMILESCC[C@H](C)Oc1cc(C=O)ccc1OC
InChIInChI=1S/C12H16O3/c1-4-9(2)15-12-7-10(8-13)5-6-11(12)14-3/h5-9H,4H2,1-3H3/t9-/m0/s1
InChIKeyQUTAHKMUOGGGGW-VIFPVBQESA-N
MW208.26 g/mol
LogP2.68
Rot. Bonds5

About 3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde

3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde (PubChem CID 28744661) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde
PubChem CID28744661
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde
SMILESCC[C@H](C)Oc1cc(C=O)ccc1OC
InChIInChI=1S/C12H16O3/c1-4-9(2)15-12-7-10(8-13)5-6-11(12)14-3/h5-9H,4H2,1-3H3/t9-/m0/s1
InChIKeyQUTAHKMUOGGGGW-VIFPVBQESA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(3-methylbutan-2-yloxy)benzaldehyde
CID 117051953
4-[(Z)-2-butan-2-yloxyethenoxy]-3-methoxybenzaldehyde
CID 153469234
N-ethyl-2-(5-formyl-2-methoxyphenoxy)propanamide
CID 43085567
3-[(2R)-butan-2-yl]-4-methoxybenzaldehyde
CID 86324038
3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde
CID 86324039
2-(5-formyl-2-methoxyphenoxy)-N-methylpropanamide
CID 43085566
(3-butan-2-yloxy-4-methoxyphenyl)methanol
CID 43209251
2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)propanamide
CID 43086535
(5-formyl-2-methoxyphenyl) 2-chloroacetate
CID 592476
4-ethoxy-3-(1-hydroxyethoxy)benzaldehyde
CID 21404165
3-(2-ethoxy-4-formylphenoxy)butanamide
CID 123605101
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde?
The IUPAC name of 3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde (CID 28744661) is 3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde is CC[C@H](C)Oc1cc(C=O)ccc1OC.
What is the InChIKey of 3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde?
The InChIKey is QUTAHKMUOGGGGW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16O3/c1-4-9(2)15-12-7-10(8-13)5-6-11(12)14-3/h5-9H,4H2,1-3H3/t9-/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde?
3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde has a molecular weight of 208.26 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde is sourced from PubChem (CID 28744661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).