3-tert-butyl-4-methoxybenzaldehyde

C12H16O2 — CID 3774604

IUPAC3-tert-butyl-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1C(C)(C)C
InChIInChI=1S/C12H16O2/c1-12(2,3)10-7-9(8-13)5-6-11(10)14-4/h5-8H,1-4H3
InChIKeyKHDRYKVXOFJZGS-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.81
Rot. Bonds2

About 3-tert-butyl-4-methoxybenzaldehyde

3-tert-butyl-4-methoxybenzaldehyde (PubChem CID 3774604) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-tert-butyl-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-tert-butyl-4-methoxybenzaldehyde
PubChem CID3774604
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-tert-butyl-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1C(C)(C)C
InChIInChI=1S/C12H16O2/c1-12(2,3)10-7-9(8-13)5-6-11(10)14-4/h5-8H,1-4H3
InChIKeyKHDRYKVXOFJZGS-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.81
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-tert-butyl-4-formylphenyl) hydrogen carbonate
CID 53432646
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde
CID 86587844
3-tert-butyl-4-methylbenzaldehyde
CID 82644204
(E)-3-(3-tert-butyl-4-methoxyphenyl)prop-2-en-1-amine
CID 82286004
2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile
CID 4191127
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
(Z)-3-(3-tert-butyl-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 27060391
ethane;3-hydroxy-4-methoxybenzaldehyde
CID 145493378
4-(5-tert-butyl-2-methoxyphenyl)benzaldehyde
CID 83663000
4-(4-formyl-2-methoxyphenoxy)phosphanyloxy-3-methoxybenzaldehyde
CID 58610952
CID 167405011
CID 167405011

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methoxybenzaldehyde?
The IUPAC name of 3-tert-butyl-4-methoxybenzaldehyde (CID 3774604) is 3-tert-butyl-4-methoxybenzaldehyde.
What is the SMILES notation for 3-tert-butyl-4-methoxybenzaldehyde?
The canonical SMILES for 3-tert-butyl-4-methoxybenzaldehyde is COc1ccc(C=O)cc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-methoxybenzaldehyde?
The InChIKey is KHDRYKVXOFJZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-12(2,3)10-7-9(8-13)5-6-11(10)14-4/h5-8H,1-4H3.
What are the key properties of 3-tert-butyl-4-methoxybenzaldehyde?
3-tert-butyl-4-methoxybenzaldehyde has a molecular weight of 192.26 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methoxybenzaldehyde is sourced from PubChem (CID 3774604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).