2-cyclopropyl-5-(hydroxymethylidene)cyclohexane-1,3-dione

C10H12O3 — CID 141001145

IUPAC2-cyclopropyl-5-(hydroxymethylidene)cyclohexane-1,3-dione
SMILESO=C1CC(=CO)CC(=O)C1C1CC1
InChIInChI=1S/C10H12O3/c11-5-6-3-8(12)10(7-1-2-7)9(13)4-6/h5,7,10-11H,1-4H2/b6-5-
InChIKeyDMONFDMMWQYHLS-WAYWQWQTSA-N
MW180.20 g/mol
LogP1.39
Rot. Bonds1

About 2-cyclopropyl-5-(hydroxymethylidene)cyclohexane-1,3-dione

2-cyclopropyl-5-(hydroxymethylidene)cyclohexane-1,3-dione (PubChem CID 141001145) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-cyclopropyl-5-(hydroxymethylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-cyclopropyl-5-(hydroxymethylidene)cyclohexane-1,3-dione
PubChem CID141001145
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-cyclopropyl-5-(hydroxymethylidene)cyclohexane-1,3-dione
SMILESO=C1CC(=CO)CC(=O)C1C1CC1
InChIInChI=1S/C10H12O3/c11-5-6-3-8(12)10(7-1-2-7)9(13)4-6/h5,7,10-11H,1-4H2/b6-5-
InChIKeyDMONFDMMWQYHLS-WAYWQWQTSA-N
XLogP1.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-(hydroxymethylidene)cyclohexane-1,3-dione?
The IUPAC name of 2-cyclopropyl-5-(hydroxymethylidene)cyclohexane-1,3-dione (CID 141001145) is 2-cyclopropyl-5-(hydroxymethylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 2-cyclopropyl-5-(hydroxymethylidene)cyclohexane-1,3-dione?
The canonical SMILES for 2-cyclopropyl-5-(hydroxymethylidene)cyclohexane-1,3-dione is O=C1CC(=CO)CC(=O)C1C1CC1.
What is the InChIKey of 2-cyclopropyl-5-(hydroxymethylidene)cyclohexane-1,3-dione?
The InChIKey is DMONFDMMWQYHLS-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H12O3/c11-5-6-3-8(12)10(7-1-2-7)9(13)4-6/h5,7,10-11H,1-4H2/b6-5-.
What are the key properties of 2-cyclopropyl-5-(hydroxymethylidene)cyclohexane-1,3-dione?
2-cyclopropyl-5-(hydroxymethylidene)cyclohexane-1,3-dione has a molecular weight of 180.20 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-(hydroxymethylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 141001145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).