2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one

C26H44O2 — CID 59409741

IUPAC2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
SMILESCCCCCCCCCCCCCCCOc1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C26H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-24-20-18-23(19-21-24)25(27)26(2,3)4/h18-21H,5-17,22H2,1-4H3
InChIKeyGUXUWJHEJRNQGL-UHFFFAOYSA-N
MW388.64 g/mol
LogP8.39
Rot. Bonds16

About 2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one

2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one (PubChem CID 59409741) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
PubChem CID59409741
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
SMILESCCCCCCCCCCCCCCCOc1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C26H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-24-20-18-23(19-21-24)25(27)26(2,3)4/h18-21H,5-17,22H2,1-4H3
InChIKeyGUXUWJHEJRNQGL-UHFFFAOYSA-N
XLogP8.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one 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

1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
ethane;4-octoxybenzoic acid
CID 144740890
4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
4-octoxybenzenecarbothioic S-acid
CID 54199647
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one (CID 59409741) is 2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one is CCCCCCCCCCCCCCCOc1ccc(C(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one?
The InChIKey is GUXUWJHEJRNQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-24-20-18-23(19-21-24)25(27)26(2,3)4/h18-21H,5-17,22H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one?
2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one has a molecular weight of 388.64 g/mol, XLogP of 8.39, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one is sourced from PubChem (CID 59409741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).