(5E)-2-ethoxy-5-(hydroxymethylidene)cyclohexan-1-one

C9H14O3 — CID 70538562

IUPAC(5E)-2-ethoxy-5-(hydroxymethylidene)cyclohexan-1-one
SMILESCCOC1CC/C(=C\O)CC1=O
InChIInChI=1S/C9H14O3/c1-2-12-9-4-3-7(6-10)5-8(9)11/h6,9-10H,2-5H2,1H3/b7-6+
InChIKeyRYMHQGALKLZRIA-VOTSOKGWSA-N
MW170.21 g/mol
LogP1.59
Rot. Bonds2

About (5E)-2-ethoxy-5-(hydroxymethylidene)cyclohexan-1-one

(5E)-2-ethoxy-5-(hydroxymethylidene)cyclohexan-1-one (PubChem CID 70538562) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (5E)-2-ethoxy-5-(hydroxymethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(5E)-2-ethoxy-5-(hydroxymethylidene)cyclohexan-1-one
PubChem CID70538562
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(5E)-2-ethoxy-5-(hydroxymethylidene)cyclohexan-1-one
SMILESCCOC1CC/C(=C\O)CC1=O
InChIInChI=1S/C9H14O3/c1-2-12-9-4-3-7(6-10)5-8(9)11/h6,9-10H,2-5H2,1H3/b7-6+
InChIKeyRYMHQGALKLZRIA-VOTSOKGWSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Ethoxy-5-(hydroxymethylidene)cyclohexan-1-one
CID 70538563
2-Methoxy-4-methylidenecyclohexan-1-one
CID 88988803
2-Hydroxy-5-methylidenecyclohexan-1-one
CID 90804740
2-Ethoxy-6-methylidenecyclohexan-1-one
CID 153707372
(2E)-2-(hydroxymethylidene)-4-methoxycyclohexan-1-one
CID 133615774

Frequently Asked Questions

What is the IUPAC name of (5E)-2-ethoxy-5-(hydroxymethylidene)cyclohexan-1-one?
The IUPAC name of (5E)-2-ethoxy-5-(hydroxymethylidene)cyclohexan-1-one (CID 70538562) is (5E)-2-ethoxy-5-(hydroxymethylidene)cyclohexan-1-one.
What is the SMILES notation for (5E)-2-ethoxy-5-(hydroxymethylidene)cyclohexan-1-one?
The canonical SMILES for (5E)-2-ethoxy-5-(hydroxymethylidene)cyclohexan-1-one is CCOC1CC/C(=C\O)CC1=O.
What is the InChIKey of (5E)-2-ethoxy-5-(hydroxymethylidene)cyclohexan-1-one?
The InChIKey is RYMHQGALKLZRIA-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-12-9-4-3-7(6-10)5-8(9)11/h6,9-10H,2-5H2,1H3/b7-6+.
What are the key properties of (5E)-2-ethoxy-5-(hydroxymethylidene)cyclohexan-1-one?
(5E)-2-ethoxy-5-(hydroxymethylidene)cyclohexan-1-one has a molecular weight of 170.21 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-ethoxy-5-(hydroxymethylidene)cyclohexan-1-one is sourced from PubChem (CID 70538562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).