3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane

C25H42O4 — CID 171622091

IUPAC3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)(C)C(=O)c1cccc(C=O)c1.CC(C)(C)OCCC(C)(C)OC(C)(C)C
InChIInChI=1S/C13H28O2.C12H14O2/c1-11(2,3)14-10-9-13(7,8)15-12(4,5)6;1-12(2,3)11(14)10-6-4-5-9(7-10)8-13/h9-10H2,1-8H3;4-8H,1-3H3
InChIKeyRXQPCJKCOSMFLM-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.51
Rot. Bonds6

About 3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane

3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane (PubChem CID 171622091) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane
PubChem CID171622091
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)(C)C(=O)c1cccc(C=O)c1.CC(C)(C)OCCC(C)(C)OC(C)(C)C
InChIInChI=1S/C13H28O2.C12H14O2/c1-11(2,3)14-10-9-13(7,8)15-12(4,5)6;1-12(2,3)11(14)10-6-4-5-9(7-10)8-13/h9-10H2,1-8H3;4-8H,1-3H3
InChIKeyRXQPCJKCOSMFLM-UHFFFAOYSA-N
XLogP6.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-formylbenzoic acid;methanol
CID 142242456
9-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbazole-3,6-dicarbaldehyde
CID 162523490
N-(3-formylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 106912441
methane;9-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbazole-3,6-dicarbaldehyde
CID 162523489
tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467
3-formylbenzoyl iodide
CID 88830571
3-[2-(dimethylamino)acetyl]benzaldehyde
CID 55272304
3-hydroxybenzaldehyde;methoxymethane
CID 163225851
3-[1-(3-formylphenyl)ethenyl]benzaldehyde
CID 86226785
1-chloro-3,3-dimethylbutane;3-(3,3-dimethylbutoxy)benzaldehyde;3-hydroxybenzaldehyde
CID 158545964
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane?
The IUPAC name of 3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane (CID 171622091) is 3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane is CC(C)(C)C(=O)c1cccc(C=O)c1.CC(C)(C)OCCC(C)(C)OC(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane?
The InChIKey is RXQPCJKCOSMFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2.C12H14O2/c1-11(2,3)14-10-9-13(7,8)15-12(4,5)6;1-12(2,3)11(14)10-6-4-5-9(7-10)8-13/h9-10H2,1-8H3;4-8H,1-3H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane?
3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane has a molecular weight of 406.61 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)benzaldehyde;3-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]butane is sourced from PubChem (CID 171622091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).