5-methyl-5-(2-phenylethyl)nonadecan-3-one

C28H48O — CID 137378779

IUPAC5-methyl-5-(2-phenylethyl)nonadecan-3-one
SMILESCCCCCCCCCCCCCCC(C)(CCc1ccccc1)CC(=O)CC
InChIInChI=1S/C28H48O/c1-4-6-7-8-9-10-11-12-13-14-15-19-23-28(3,25-27(29)5-2)24-22-26-20-17-16-18-21-26/h16-18,20-21H,4-15,19,22-25H2,1-3H3
InChIKeyVXUIFORRKULQAV-UHFFFAOYSA-N
MW400.69 g/mol
LogP9.09
Rot. Bonds19

About 5-methyl-5-(2-phenylethyl)nonadecan-3-one

5-methyl-5-(2-phenylethyl)nonadecan-3-one (PubChem CID 137378779) has the molecular formula C28H48O and a molecular weight of 400.69 g/mol. Its IUPAC name is 5-methyl-5-(2-phenylethyl)nonadecan-3-one.

Molecular Properties

Compound Name5-methyl-5-(2-phenylethyl)nonadecan-3-one
PubChem CID137378779
Molecular FormulaC28H48O
Molecular Weight400.69 g/mol
Exact Mass400.37
IUPAC Name5-methyl-5-(2-phenylethyl)nonadecan-3-one
SMILESCCCCCCCCCCCCCCC(C)(CCc1ccccc1)CC(=O)CC
InChIInChI=1S/C28H48O/c1-4-6-7-8-9-10-11-12-13-14-15-19-23-28(3,25-27(29)5-2)24-22-26-20-17-16-18-21-26/h16-18,20-21H,4-15,19,22-25H2,1-3H3
InChIKeyVXUIFORRKULQAV-UHFFFAOYSA-N
XLogP9.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-amino-2-(2-phenylethyl)heptanamide
CID 18682968
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2-benzyl-4-hexyl-4-methyldodecanoic acid
CID 150055079
hexylbenzene;hydrogen peroxide
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butylbenzene;carbonic acid
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octacosylbenzene
CID 14228596

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(2-phenylethyl)nonadecan-3-one?
The IUPAC name of 5-methyl-5-(2-phenylethyl)nonadecan-3-one (CID 137378779) is 5-methyl-5-(2-phenylethyl)nonadecan-3-one.
What is the SMILES notation for 5-methyl-5-(2-phenylethyl)nonadecan-3-one?
The canonical SMILES for 5-methyl-5-(2-phenylethyl)nonadecan-3-one is CCCCCCCCCCCCCCC(C)(CCc1ccccc1)CC(=O)CC.
What is the InChIKey of 5-methyl-5-(2-phenylethyl)nonadecan-3-one?
The InChIKey is VXUIFORRKULQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O/c1-4-6-7-8-9-10-11-12-13-14-15-19-23-28(3,25-27(29)5-2)24-22-26-20-17-16-18-21-26/h16-18,20-21H,4-15,19,22-25H2,1-3H3.
What are the key properties of 5-methyl-5-(2-phenylethyl)nonadecan-3-one?
5-methyl-5-(2-phenylethyl)nonadecan-3-one has a molecular weight of 400.69 g/mol, XLogP of 9.09, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(2-phenylethyl)nonadecan-3-one is sourced from PubChem (CID 137378779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).