3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal

C18H28O2 — CID 173307371

IUPAC3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal
SMILESCCC(C)(C)C(C=O)(Oc1ccccc1)C(C)(C)CC
InChIInChI=1S/C18H28O2/c1-7-16(3,4)18(14-19,17(5,6)8-2)20-15-12-10-9-11-13-15/h9-14H,7-8H2,1-6H3
InChIKeyFDJCSQOECYBOFE-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.88
Rot. Bonds7

About 3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal

3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal (PubChem CID 173307371) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal.

Molecular Properties

Compound Name3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal
PubChem CID173307371
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal
SMILESCCC(C)(C)C(C=O)(Oc1ccccc1)C(C)(C)CC
InChIInChI=1S/C18H28O2/c1-7-16(3,4)18(14-19,17(5,6)8-2)20-15-12-10-9-11-13-15/h9-14H,7-8H2,1-6H3
InChIKeyFDJCSQOECYBOFE-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.88
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

anisole;butane;2,2-dimethylpropanal
CID 142135610
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
2-phenoxybutan-2-ylphosphane
CID 89070581
2,2-diphenoxybutanoic acid
CID 159827255
1-amino-1-phenoxypropan-1-ol;sulfuric acid
CID 68548864
2,4-dimethyl-4-phenoxypentan-2-amine
CID 91544651
1,1-diphenoxypropoxyphosphane
CID 175052143
2-methyl-2-phenoxy-N-propylbutan-1-amine
CID 62353829
(3-methyl-3-phenoxybutyl) methanesulfonate
CID 59317059
2-methyl-2-phenylbutanal;hydrochloride
CID 141064880
3-methyl-3-phenoxybutan-1-ol
CID 59317089
(4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one
CID 124638845

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal?
The IUPAC name of 3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal (CID 173307371) is 3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal.
What is the SMILES notation for 3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal?
The canonical SMILES for 3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal is CCC(C)(C)C(C=O)(Oc1ccccc1)C(C)(C)CC.
What is the InChIKey of 3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal?
The InChIKey is FDJCSQOECYBOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-7-16(3,4)18(14-19,17(5,6)8-2)20-15-12-10-9-11-13-15/h9-14H,7-8H2,1-6H3.
What are the key properties of 3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal?
3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal has a molecular weight of 276.42 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal is sourced from PubChem (CID 173307371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).