11,11,12-trimethyldocosane-9,13-dione

C25H48O2 — CID 57071037

IUPAC11,11,12-trimethyldocosane-9,13-dione
SMILESCCCCCCCCCC(=O)C(C)C(C)(C)CC(=O)CCCCCCCC
InChIInChI=1S/C25H48O2/c1-6-8-10-12-14-16-18-20-24(27)22(3)25(4,5)21-23(26)19-17-15-13-11-9-7-2/h22H,6-21H2,1-5H3
InChIKeyGWKFUKYJCYFLNX-UHFFFAOYSA-N
MW380.66 g/mol
LogP8.07
Rot. Bonds19

About 11,11,12-trimethyldocosane-9,13-dione

11,11,12-trimethyldocosane-9,13-dione (PubChem CID 57071037) has the molecular formula C25H48O2 and a molecular weight of 380.66 g/mol. Its IUPAC name is 11,11,12-trimethyldocosane-9,13-dione.

Molecular Properties

Compound Name11,11,12-trimethyldocosane-9,13-dione
PubChem CID57071037
Molecular FormulaC25H48O2
Molecular Weight380.66 g/mol
Exact Mass380.37
IUPAC Name11,11,12-trimethyldocosane-9,13-dione
SMILESCCCCCCCCCC(=O)C(C)C(C)(C)CC(=O)CCCCCCCC
InChIInChI=1S/C25H48O2/c1-6-8-10-12-14-16-18-20-24(27)22(3)25(4,5)21-23(26)19-17-15-13-11-9-7-2/h22H,6-21H2,1-5H3
InChIKeyGWKFUKYJCYFLNX-UHFFFAOYSA-N
XLogP8.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dihydroxyhexacosan-4-one
CID 141351870
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
15-methyltriacontane-14,17-dione
CID 57233805
1,1,1-trifluorotridecan-3-one
CID 14914275
1,1,1-trifluoroundecan-3-one
CID 62620056
3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
CID 150237018

Frequently Asked Questions

What is the IUPAC name of 11,11,12-trimethyldocosane-9,13-dione?
The IUPAC name of 11,11,12-trimethyldocosane-9,13-dione (CID 57071037) is 11,11,12-trimethyldocosane-9,13-dione.
What is the SMILES notation for 11,11,12-trimethyldocosane-9,13-dione?
The canonical SMILES for 11,11,12-trimethyldocosane-9,13-dione is CCCCCCCCCC(=O)C(C)C(C)(C)CC(=O)CCCCCCCC.
What is the InChIKey of 11,11,12-trimethyldocosane-9,13-dione?
The InChIKey is GWKFUKYJCYFLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O2/c1-6-8-10-12-14-16-18-20-24(27)22(3)25(4,5)21-23(26)19-17-15-13-11-9-7-2/h22H,6-21H2,1-5H3.
What are the key properties of 11,11,12-trimethyldocosane-9,13-dione?
11,11,12-trimethyldocosane-9,13-dione has a molecular weight of 380.66 g/mol, XLogP of 8.07, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11,12-trimethyldocosane-9,13-dione is sourced from PubChem (CID 57071037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).