2,4,4-trimethyl-3-phenylhexanal

C15H22O — CID 174669090

IUPAC2,4,4-trimethyl-3-phenylhexanal
SMILESCCC(C)(C)C(c1ccccc1)C(C)C=O
InChIInChI=1S/C15H22O/c1-5-15(3,4)14(12(2)11-16)13-9-7-6-8-10-13/h6-12,14H,5H2,1-4H3
InChIKeyFXBCFNRXWIRJDV-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.04
Rot. Bonds5

About 2,4,4-trimethyl-3-phenylhexanal

2,4,4-trimethyl-3-phenylhexanal (PubChem CID 174669090) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-phenylhexanal.

Molecular Properties

Compound Name2,4,4-trimethyl-3-phenylhexanal
PubChem CID174669090
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name2,4,4-trimethyl-3-phenylhexanal
SMILESCCC(C)(C)C(c1ccccc1)C(C)C=O
InChIInChI=1S/C15H22O/c1-5-15(3,4)14(12(2)11-16)13-9-7-6-8-10-13/h6-12,14H,5H2,1-4H3
InChIKeyFXBCFNRXWIRJDV-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-phenylbutanal
CID 3024886
2-methyl-3,4-diphenylbutanal
CID 155047824
(E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal
CID 102179027
2,2,4-trimethyloctan-3-ylbenzene
CID 151316851
(2R,3R)-2-methyl-3-phenylpentanedial
CID 24741048
(2-methyl-3,4-diphenylpentan-2-yl)benzene
CID 173387028
1-methoxyethylbenzene;methyl formate;propane
CID 161186417
2,2,4,5,5-pentamethylhexan-3-ylbenzene
CID 123822213
N-ethyl-2,2-dimethyl-3-phenylbutan-1-amine
CID 59419630
(1,1,1-trifluoro-4,4-dimethylhexan-3-yl)benzene
CID 155261627
4,4-dichloro-2-methyl-3-phenylbutanal
CID 11128135
2-[(2R)-3,3-dimethylpentan-2-yl]isoindole-1,3-dione
CID 134419364

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-phenylhexanal?
The IUPAC name of 2,4,4-trimethyl-3-phenylhexanal (CID 174669090) is 2,4,4-trimethyl-3-phenylhexanal.
What is the SMILES notation for 2,4,4-trimethyl-3-phenylhexanal?
The canonical SMILES for 2,4,4-trimethyl-3-phenylhexanal is CCC(C)(C)C(c1ccccc1)C(C)C=O.
What is the InChIKey of 2,4,4-trimethyl-3-phenylhexanal?
The InChIKey is FXBCFNRXWIRJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-5-15(3,4)14(12(2)11-16)13-9-7-6-8-10-13/h6-12,14H,5H2,1-4H3.
What are the key properties of 2,4,4-trimethyl-3-phenylhexanal?
2,4,4-trimethyl-3-phenylhexanal has a molecular weight of 218.34 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-phenylhexanal is sourced from PubChem (CID 174669090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).