(6Z)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxy-5-methylcyclohex-2-en-1-one

C14H20O3 — CID 11218590

IUPAC(6Z)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=C(C2CCCC2)C(=O)/C(=C\O)C(C)C1
InChIInChI=1S/C14H20O3/c1-9-7-12(17-2)13(10-5-3-4-6-10)14(16)11(9)8-15/h8-10,15H,3-7H2,1-2H3/b11-8-
InChIKeyUIKUWPJWOHUPIE-FLIBITNWSA-N
MW236.31 g/mol
LogP3.13
Rot. Bonds2

About (6Z)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxy-5-methylcyclohex-2-en-1-one

(6Z)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxy-5-methylcyclohex-2-en-1-one (PubChem CID 11218590) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (6Z)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6Z)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxy-5-methylcyclohex-2-en-1-one
PubChem CID11218590
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(6Z)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=C(C2CCCC2)C(=O)/C(=C\O)C(C)C1
InChIInChI=1S/C14H20O3/c1-9-7-12(17-2)13(10-5-3-4-6-10)14(16)11(9)8-15/h8-10,15H,3-7H2,1-2H3/b11-8-
InChIKeyUIKUWPJWOHUPIE-FLIBITNWSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.13
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of (6Z)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxy-5-methylcyclohex-2-en-1-one (CID 11218590) is (6Z)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for (6Z)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for (6Z)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxy-5-methylcyclohex-2-en-1-one is COC1=C(C2CCCC2)C(=O)/C(=C\O)C(C)C1.
What is the InChIKey of (6Z)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxy-5-methylcyclohex-2-en-1-one?
The InChIKey is UIKUWPJWOHUPIE-FLIBITNWSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-7-12(17-2)13(10-5-3-4-6-10)14(16)11(9)8-15/h8-10,15H,3-7H2,1-2H3/b11-8-.
What are the key properties of (6Z)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxy-5-methylcyclohex-2-en-1-one?
(6Z)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxy-5-methylcyclohex-2-en-1-one has a molecular weight of 236.31 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 11218590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).