2-methyl-2-phenylicosanal

C27H46O — CID 174730762

IUPAC2-methyl-2-phenylicosanal
SMILESCCCCCCCCCCCCCCCCCCC(C)(C=O)c1ccccc1
InChIInChI=1S/C27H46O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(2,25-28)26-22-19-18-20-23-26/h18-20,22-23,25H,3-17,21,24H2,1-2H3
InChIKeyFJUSNIVJQPVPEM-UHFFFAOYSA-N
MW386.66 g/mol
LogP8.79
Rot. Bonds19

About 2-methyl-2-phenylicosanal

2-methyl-2-phenylicosanal (PubChem CID 174730762) has the molecular formula C27H46O and a molecular weight of 386.66 g/mol. Its IUPAC name is 2-methyl-2-phenylicosanal.

Molecular Properties

Compound Name2-methyl-2-phenylicosanal
PubChem CID174730762
Molecular FormulaC27H46O
Molecular Weight386.66 g/mol
Exact Mass386.35
IUPAC Name2-methyl-2-phenylicosanal
SMILESCCCCCCCCCCCCCCCCCCC(C)(C=O)c1ccccc1
InChIInChI=1S/C27H46O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(2,25-28)26-22-19-18-20-23-26/h18-20,22-23,25H,3-17,21,24H2,1-2H3
InChIKeyFJUSNIVJQPVPEM-UHFFFAOYSA-N
XLogP8.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methyl-2-phenylicosanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E,4S)-4-methylnon-2-en-4-yl]benzene
CID 101254578
4-hydroxy-2-methyl-2-phenylbutanal
CID 88582805
2-methyl-2-phenylbutanal;hydrochloride
CID 141064880
15-phenylnonacosan-15-ylbenzene
CID 141310981
2-phenyldecan-2-amine
CID 63408050
tert-butylbenzene;hexane
CID 175254424
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
1,1-diphenyldodecan-1-amine
CID 19925745
5-butylhexadecan-5-ylbenzene
CID 173084700
2-phenylicosan-2-amine;hydrochloride
CID 173065845
4-(2-phenyloctan-2-yl)phenol
CID 174541966

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenylicosanal?
The IUPAC name of 2-methyl-2-phenylicosanal (CID 174730762) is 2-methyl-2-phenylicosanal.
What is the SMILES notation for 2-methyl-2-phenylicosanal?
The canonical SMILES for 2-methyl-2-phenylicosanal is CCCCCCCCCCCCCCCCCCC(C)(C=O)c1ccccc1.
What is the InChIKey of 2-methyl-2-phenylicosanal?
The InChIKey is FJUSNIVJQPVPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(2,25-28)26-22-19-18-20-23-26/h18-20,22-23,25H,3-17,21,24H2,1-2H3.
What are the key properties of 2-methyl-2-phenylicosanal?
2-methyl-2-phenylicosanal has a molecular weight of 386.66 g/mol, XLogP of 8.79, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenylicosanal is sourced from PubChem (CID 174730762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).