(6E)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxycyclohex-2-en-1-one

C13H18O3 — CID 22260241

IUPAC(6E)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxycyclohex-2-en-1-one
SMILESCOC1=C(C2CCCC2)C(=O)/C(=C/O)CC1
InChIInChI=1S/C13H18O3/c1-16-11-7-6-10(8-14)13(15)12(11)9-4-2-3-5-9/h8-9,14H,2-7H2,1H3/b10-8+
InChIKeyDREKTJSYNQTJJN-CSKARUKUSA-N
MW222.28 g/mol
LogP2.88
Rot. Bonds2

About (6E)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxycyclohex-2-en-1-one

(6E)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxycyclohex-2-en-1-one (PubChem CID 22260241) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (6E)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(6E)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxycyclohex-2-en-1-one
PubChem CID22260241
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(6E)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxycyclohex-2-en-1-one
SMILESCOC1=C(C2CCCC2)C(=O)/C(=C/O)CC1
InChIInChI=1S/C13H18O3/c1-16-11-7-6-10(8-14)13(15)12(11)9-4-2-3-5-9/h8-9,14H,2-7H2,1H3/b10-8+
InChIKeyDREKTJSYNQTJJN-CSKARUKUSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.88
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 (6E)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxycyclohex-2-en-1-one?
The IUPAC name of (6E)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxycyclohex-2-en-1-one (CID 22260241) is (6E)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for (6E)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for (6E)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxycyclohex-2-en-1-one is COC1=C(C2CCCC2)C(=O)/C(=C/O)CC1.
What is the InChIKey of (6E)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxycyclohex-2-en-1-one?
The InChIKey is DREKTJSYNQTJJN-CSKARUKUSA-N. The full InChI is InChI=1S/C13H18O3/c1-16-11-7-6-10(8-14)13(15)12(11)9-4-2-3-5-9/h8-9,14H,2-7H2,1H3/b10-8+.
What are the key properties of (6E)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxycyclohex-2-en-1-one?
(6E)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxycyclohex-2-en-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-cyclopentyl-6-(hydroxymethylidene)-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 22260241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).