2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione

C12H18O3 — CID 166518631

IUPAC2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione
SMILESCCCC1CC(=O)C(=C(O)CC)C(=O)C1
InChIInChI=1S/C12H18O3/c1-3-5-8-6-10(14)12(9(13)4-2)11(15)7-8/h8,13H,3-7H2,1-2H3/b12-9-
InChIKeyOXJCQJDSDPKLBZ-XFXZXTDPSA-N
MW210.27 g/mol
LogP2.56
Rot. Bonds3

About 2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione

2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione (PubChem CID 166518631) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione
PubChem CID166518631
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione
SMILESCCCC1CC(=O)C(=C(O)CC)C(=O)C1
InChIInChI=1S/C12H18O3/c1-3-5-8-6-10(14)12(9(13)4-2)11(15)7-8/h8,13H,3-7H2,1-2H3/b12-9-
InChIKeyOXJCQJDSDPKLBZ-XFXZXTDPSA-N
XLogP2.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

4-undecylcyclopentane-1,2-dione
CID 54303237
4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid
CID 102152205
2-(1-hydroxypropylidene)-5-(2,4,6-triethylphenyl)cyclohexane-1,3-dione
CID 71410284
2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione
CID 11069535
ethane;ethyl 4-(1-hydroxybutylidene)-3,5-dioxocyclohexane-1-carboxylate
CID 143769364
2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one
CID 12757810
cis-(3R,5S)-3-hydroxy-5-propylcyclohexan-1-one
CID 101106024
2-oxo-4-propylpyrrolidine-1-carboxylic acid
CID 22928680
(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione
CID 54713804
(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione
CID 122407202
3-(1-hydroxypropylidene)pyrrolidine-2,4-dione
CID 141327495
(3E)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 54696246

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione?
The IUPAC name of 2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione (CID 166518631) is 2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione?
The canonical SMILES for 2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione is CCCC1CC(=O)C(=C(O)CC)C(=O)C1.
What is the InChIKey of 2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione?
The InChIKey is OXJCQJDSDPKLBZ-XFXZXTDPSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-5-8-6-10(14)12(9(13)4-2)11(15)7-8/h8,13H,3-7H2,1-2H3/b12-9-.
What are the key properties of 2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione?
2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione has a molecular weight of 210.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione is sourced from PubChem (CID 166518631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).