2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-one

C27H54O — CID 141010484

IUPAC2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-one
SMILESCCCCCCCC(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(=O)C(C)(C)C
InChIInChI=1S/C27H54O/c1-15-16-17-18-19-20-23(5,6)25(9,10)27(13,14)26(11,12)24(7,8)21(28)22(2,3)4/h15-20H2,1-14H3
InChIKeyRMOGFTDWPPBEBY-UHFFFAOYSA-N
MW394.73 g/mol
LogP9.09
Rot. Bonds11

About 2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-one

2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-one (PubChem CID 141010484) has the molecular formula C27H54O and a molecular weight of 394.73 g/mol. Its IUPAC name is 2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-one.

Molecular Properties

Compound Name2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-one
PubChem CID141010484
Molecular FormulaC27H54O
Molecular Weight394.73 g/mol
Exact Mass394.42
IUPAC Name2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-one
SMILESCCCCCCCC(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(=O)C(C)(C)C
InChIInChI=1S/C27H54O/c1-15-16-17-18-19-20-23(5,6)25(9,10)27(13,14)26(11,12)24(7,8)21(28)22(2,3)4/h15-20H2,1-14H3
InChIKeyRMOGFTDWPPBEBY-UHFFFAOYSA-N
XLogP9.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.73
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-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

2,2,3,3-tetramethylheptadecanoic acid
CID 54420506
6,6,7,7,8,8,9,9-octamethyl-10-(10,10,11,11,12,12,13,13-octamethyl-9-octyloctadecan-9-yl)oxy-10-octyloctadecane
CID 140991012
2-methyl-2-(2-methylnonan-2-yl)propanedioic acid
CID 175181388
5,5,6,6-tetramethyltridecane
CID 173349107
2,3,3-trimethylnonan-2-ol
CID 149434403
2,2,3,3,4,4,5,5,6,6,7,7-dodecamethylundecane
CID 123662569
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2,2,3,3-tetramethyloctadec-9-enoic acid
CID 57173563
3,3-dimethyloctane-2,2-diol
CID 175169414
2,2-dimethyldocosanoic acid
CID 23471202
2,2-dimethyldecanamide
CID 22596903

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-one?
The IUPAC name of 2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-one (CID 141010484) is 2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-one.
What is the SMILES notation for 2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-one?
The canonical SMILES for 2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-one is CCCCCCCC(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(=O)C(C)(C)C.
What is the InChIKey of 2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-one?
The InChIKey is RMOGFTDWPPBEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O/c1-15-16-17-18-19-20-23(5,6)25(9,10)27(13,14)26(11,12)24(7,8)21(28)22(2,3)4/h15-20H2,1-14H3.
What are the key properties of 2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-one?
2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-one has a molecular weight of 394.73 g/mol, XLogP of 9.09, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,5,5,6,6,7,7,8,8-dodecamethylpentadecan-3-one is sourced from PubChem (CID 141010484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).