5-ethyl-4-hydroxy-2,3-dimethoxycyclohex-2-en-1-one

C10H16O4 — CID 145001993

IUPAC5-ethyl-4-hydroxy-2,3-dimethoxycyclohex-2-en-1-one
SMILESCCC1CC(=O)C(OC)=C(OC)C1O
InChIInChI=1S/C10H16O4/c1-4-6-5-7(11)9(13-2)10(14-3)8(6)12/h6,8,12H,4-5H2,1-3H3
InChIKeyBFAKJMQWKVMQRK-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.85
Rot. Bonds3

About 5-ethyl-4-hydroxy-2,3-dimethoxycyclohex-2-en-1-one

5-ethyl-4-hydroxy-2,3-dimethoxycyclohex-2-en-1-one (PubChem CID 145001993) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-2,3-dimethoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-ethyl-4-hydroxy-2,3-dimethoxycyclohex-2-en-1-one
PubChem CID145001993
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name5-ethyl-4-hydroxy-2,3-dimethoxycyclohex-2-en-1-one
SMILESCCC1CC(=O)C(OC)=C(OC)C1O
InChIInChI=1S/C10H16O4/c1-4-6-5-7(11)9(13-2)10(14-3)8(6)12/h6,8,12H,4-5H2,1-3H3
InChIKeyBFAKJMQWKVMQRK-UHFFFAOYSA-N
XLogP0.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-hydroxy-2,3-dimethoxycyclohex-2-en-1-one?
The IUPAC name of 5-ethyl-4-hydroxy-2,3-dimethoxycyclohex-2-en-1-one (CID 145001993) is 5-ethyl-4-hydroxy-2,3-dimethoxycyclohex-2-en-1-one.
What is the SMILES notation for 5-ethyl-4-hydroxy-2,3-dimethoxycyclohex-2-en-1-one?
The canonical SMILES for 5-ethyl-4-hydroxy-2,3-dimethoxycyclohex-2-en-1-one is CCC1CC(=O)C(OC)=C(OC)C1O.
What is the InChIKey of 5-ethyl-4-hydroxy-2,3-dimethoxycyclohex-2-en-1-one?
The InChIKey is BFAKJMQWKVMQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-6-5-7(11)9(13-2)10(14-3)8(6)12/h6,8,12H,4-5H2,1-3H3.
What are the key properties of 5-ethyl-4-hydroxy-2,3-dimethoxycyclohex-2-en-1-one?
5-ethyl-4-hydroxy-2,3-dimethoxycyclohex-2-en-1-one has a molecular weight of 200.23 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-hydroxy-2,3-dimethoxycyclohex-2-en-1-one is sourced from PubChem (CID 145001993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).