3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde

C15H22O3 — CID 129155644

IUPAC3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde
SMILESCC(C)(C)Oc1ccc(C=O)cc1OC(C)(C)C
InChIInChI=1S/C15H22O3/c1-14(2,3)17-12-8-7-11(10-16)9-13(12)18-15(4,5)6/h7-10H,1-6H3
InChIKeyXLJSEXSGWSZNTH-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.85
Rot. Bonds3

About 3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde

3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde (PubChem CID 129155644) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde.

Molecular Properties

Compound Name3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde
PubChem CID129155644
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde
SMILESCC(C)(C)Oc1ccc(C=O)cc1OC(C)(C)C
InChIInChI=1S/C15H22O3/c1-14(2,3)17-12-8-7-11(10-16)9-13(12)18-15(4,5)6/h7-10H,1-6H3
InChIKeyXLJSEXSGWSZNTH-UHFFFAOYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.85
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-(2-pyridin-4-ylpropan-2-yloxy)benzaldehyde
CID 117051990
3-propan-2-yloxy-4-(trifluoromethoxy)benzaldehyde
CID 164893527
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde
CID 135275397
4-chloro-3-(trichloromethoxy)benzaldehyde
CID 173442881
3-tert-butyl-4-methoxybenzaldehyde
CID 3774604
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
3-chloro-5-methoxy-4-[(2-methylpropan-2-yl)oxy]benzaldehyde
CID 82037921
3-methyl-4-(trifluoromethoxy)benzaldehyde
CID 88929764
3,4-bis(trideuteriomethoxy)benzaldehyde
CID 56933525
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobenzaldehyde
CID 86598025

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde?
The IUPAC name of 3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde (CID 129155644) is 3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde.
What is the SMILES notation for 3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde?
The canonical SMILES for 3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde is CC(C)(C)Oc1ccc(C=O)cc1OC(C)(C)C.
What is the InChIKey of 3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde?
The InChIKey is XLJSEXSGWSZNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2,3)17-12-8-7-11(10-16)9-13(12)18-15(4,5)6/h7-10H,1-6H3.
What are the key properties of 3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde?
3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde has a molecular weight of 250.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde is sourced from PubChem (CID 129155644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).