(4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione

C14H24O3 — CID 137483513

IUPAC(4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione
SMILESCC(C)CCC(C)C(=O)/C(=C/O)C(=O)C(C)C
InChIInChI=1S/C14H24O3/c1-9(2)6-7-11(5)14(17)12(8-15)13(16)10(3)4/h8-11,15H,6-7H2,1-5H3/b12-8+
InChIKeyRUGYTIROASECLT-XYOKQWHBSA-N
MW240.34 g/mol
LogP3.29
Rot. Bonds7

About (4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione

(4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione (PubChem CID 137483513) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione.

Molecular Properties

Compound Name(4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione
PubChem CID137483513
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione
SMILESCC(C)CCC(C)C(=O)/C(=C/O)C(=O)C(C)C
InChIInChI=1S/C14H24O3/c1-9(2)6-7-11(5)14(17)12(8-15)13(16)10(3)4/h8-11,15H,6-7H2,1-5H3/b12-8+
InChIKeyRUGYTIROASECLT-XYOKQWHBSA-N
XLogP3.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4,7-dimethyloctan-3-one
CID 90857215
N,2,5-trimethylhexanamide
CID 78065622
(4E)-4-(hydroxymethylidene)-2,6-dimethyloct-7-en-3-one
CID 21159772
5-methyl-2-propan-2-ylhex-1-en-1-ol
CID 164522577
2-(hydroxymethylidene)-4-methylpentaneperoxoic acid
CID 87861469
2-methylpentanoyl 2,5-dimethylhexanoate
CID 174916837
ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 14003879
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
2,9-dimethyldecanoic acid
CID 22251838
4-fluoro-2,7-dimethyloctan-3-one
CID 176842695
2,11-dimethyldodecanoic acid
CID 22251841
2-methyl-3-[methyl(5-methylhexan-2-yl)amino]propanoic acid
CID 65067442

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione?
The IUPAC name of (4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione (CID 137483513) is (4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione.
What is the SMILES notation for (4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione?
The canonical SMILES for (4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione is CC(C)CCC(C)C(=O)/C(=C/O)C(=O)C(C)C.
What is the InChIKey of (4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione?
The InChIKey is RUGYTIROASECLT-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H24O3/c1-9(2)6-7-11(5)14(17)12(8-15)13(16)10(3)4/h8-11,15H,6-7H2,1-5H3/b12-8+.
What are the key properties of (4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione?
(4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione has a molecular weight of 240.34 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(hydroxymethylidene)-2,6,9-trimethyldecane-3,5-dione is sourced from PubChem (CID 137483513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).