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

C12H16O2 — CID 86324039

IUPAC3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde
SMILESCC[C@H](C)c1cc(C=O)ccc1OC
InChIInChI=1S/C12H16O2/c1-4-9(2)11-7-10(8-13)5-6-12(11)14-3/h5-9H,4H2,1-3H3/t9-/m0/s1
InChIKeyICBNYMVJDIRCDW-VIFPVBQESA-N
MW192.26 g/mol
LogP3.02
Rot. Bonds4

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

3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde (PubChem CID 86324039) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde
PubChem CID86324039
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde
SMILESCC[C@H](C)c1cc(C=O)ccc1OC
InChIInChI=1S/C12H16O2/c1-4-9(2)11-7-10(8-13)5-6-12(11)14-3/h5-9H,4H2,1-3H3/t9-/m0/s1
InChIKeyICBNYMVJDIRCDW-VIFPVBQESA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 53.02
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-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde
CID 86324040
3-(1-aminoethyl)-4-methoxybenzaldehyde
CID 105438048
3-[(2S)-butan-2-yl]oxy-4-methoxybenzaldehyde
CID 28744661
3-butan-2-yl-4-methoxybenzenesulfonyl chloride
CID 43134452
4-[(Z)-2-butan-2-yloxyethenoxy]-3-methoxybenzaldehyde
CID 153469234
5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 71565087
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
4-methoxy-3-(3-methylbutan-2-yloxy)benzaldehyde
CID 117051953
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
CID 174669406

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde (CID 86324039) is 3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde is CC[C@H](C)c1cc(C=O)ccc1OC.
What is the InChIKey of 3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde?
The InChIKey is ICBNYMVJDIRCDW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16O2/c1-4-9(2)11-7-10(8-13)5-6-12(11)14-3/h5-9H,4H2,1-3H3/t9-/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde?
3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde has a molecular weight of 192.26 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde is sourced from PubChem (CID 86324039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).