3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione

C16H26O4 — CID 71325757

IUPAC3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
SMILESCCCCCCCCCC(O)=C1C(=O)CC(C)OC1=O
InChIInChI=1S/C16H26O4/c1-3-4-5-6-7-8-9-10-13(17)15-14(18)11-12(2)20-16(15)19/h12,17H,3-11H2,1-2H3
InChIKeyZJXQNCBXCYBSIE-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.84
Rot. Bonds8

About 3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione

3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione (PubChem CID 71325757) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
PubChem CID71325757
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
SMILESCCCCCCCCCC(O)=C1C(=O)CC(C)OC1=O
InChIInChI=1S/C16H26O4/c1-3-4-5-6-7-8-9-10-13(17)15-14(18)11-12(2)20-16(15)19/h12,17H,3-11H2,1-2H3
InChIKeyZJXQNCBXCYBSIE-UHFFFAOYSA-N
XLogP3.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

(3E)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 54696246
(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione
CID 122407202
(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione
CID 54713804
2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione
CID 11069535
(5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide
CID 165368397
(5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide
CID 165368401
(3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione
CID 86276225
(3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione
CID 118737611
(3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione
CID 165368389
heptane;5-methyl-3-methylideneoxolan-2-one
CID 143320585
3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione
CID 67856983
2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 3850145

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione?
The IUPAC name of 3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione (CID 71325757) is 3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione.
What is the SMILES notation for 3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione?
The canonical SMILES for 3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione is CCCCCCCCCC(O)=C1C(=O)CC(C)OC1=O.
What is the InChIKey of 3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione?
The InChIKey is ZJXQNCBXCYBSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-4-5-6-7-8-9-10-13(17)15-14(18)11-12(2)20-16(15)19/h12,17H,3-11H2,1-2H3.
What are the key properties of 3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione?
3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione has a molecular weight of 282.38 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione is sourced from PubChem (CID 71325757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).