2,13,13-trimethyl-6,12-dioxotetradecanal

C17H30O3 — CID 57233861

IUPAC2,13,13-trimethyl-6,12-dioxotetradecanal
SMILESCC(C=O)CCCC(=O)CCCCCC(=O)C(C)(C)C
InChIInChI=1S/C17H30O3/c1-14(13-18)9-8-11-15(19)10-6-5-7-12-16(20)17(2,3)4/h13-14H,5-12H2,1-4H3
InChIKeyJFTZDYIOCVEXGR-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.13
Rot. Bonds11

About 2,13,13-trimethyl-6,12-dioxotetradecanal

2,13,13-trimethyl-6,12-dioxotetradecanal (PubChem CID 57233861) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 2,13,13-trimethyl-6,12-dioxotetradecanal.

Molecular Properties

Compound Name2,13,13-trimethyl-6,12-dioxotetradecanal
PubChem CID57233861
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name2,13,13-trimethyl-6,12-dioxotetradecanal
SMILESCC(C=O)CCCC(=O)CCCCCC(=O)C(C)(C)C
InChIInChI=1S/C17H30O3/c1-14(13-18)9-8-11-15(19)10-6-5-7-12-16(20)17(2,3)4/h13-14H,5-12H2,1-4H3
InChIKeyJFTZDYIOCVEXGR-UHFFFAOYSA-N
XLogP4.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,14,14-tetramethylpentadecane-3,11-dione
CID 162694763
2-methyl-6-oxoheptanal
CID 14561323
11,11-dimethyl-1-propan-2-yloxydodecane-2,10-dione
CID 158079491
1-iodo-10,10-dimethylundecane-2,9-dione
CID 157286345
N-tert-butyl-11,11-dimethyl-10-oxododecanamide
CID 176809093
(2R)-6,6-dimethyl-5-oxo-2-propan-2-ylheptanal
CID 10997984
2,16-dimethylheptadecan-6-one
CID 158111781
17,17-dimethyl-16-oxooctadecanoic acid
CID 139546409
2-methyl-5-oxooctanal
CID 155026119
methyl 6-methyl-7-oxoheptanoate
CID 19897350
15-hydroxy-2-methylpentadecanal
CID 140839749
9-hydroxy-2-methylnonanal
CID 140839746

Frequently Asked Questions

What is the IUPAC name of 2,13,13-trimethyl-6,12-dioxotetradecanal?
The IUPAC name of 2,13,13-trimethyl-6,12-dioxotetradecanal (CID 57233861) is 2,13,13-trimethyl-6,12-dioxotetradecanal.
What is the SMILES notation for 2,13,13-trimethyl-6,12-dioxotetradecanal?
The canonical SMILES for 2,13,13-trimethyl-6,12-dioxotetradecanal is CC(C=O)CCCC(=O)CCCCCC(=O)C(C)(C)C.
What is the InChIKey of 2,13,13-trimethyl-6,12-dioxotetradecanal?
The InChIKey is JFTZDYIOCVEXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-14(13-18)9-8-11-15(19)10-6-5-7-12-16(20)17(2,3)4/h13-14H,5-12H2,1-4H3.
What are the key properties of 2,13,13-trimethyl-6,12-dioxotetradecanal?
2,13,13-trimethyl-6,12-dioxotetradecanal has a molecular weight of 282.42 g/mol, XLogP of 4.13, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13,13-trimethyl-6,12-dioxotetradecanal is sourced from PubChem (CID 57233861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).