(2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione

C15H22O4 — CID 139588015

IUPAC(2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione
SMILESCC[C@H](C)C1=C(OC)C(=O)[C@@](C)(CC)C(=O)C1=CO
InChIInChI=1S/C15H22O4/c1-6-9(3)11-10(8-16)13(17)15(4,7-2)14(18)12(11)19-5/h8-9,16H,6-7H2,1-5H3/t9-,15-/m0/s1
InChIKeyHZQUMPOZBMYWDA-VFZGTOFNSA-N
MW266.34 g/mol
LogP2.94
Rot. Bonds4

About (2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione

(2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione (PubChem CID 139588015) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name(2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione
PubChem CID139588015
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione
SMILESCC[C@H](C)C1=C(OC)C(=O)[C@@](C)(CC)C(=O)C1=CO
InChIInChI=1S/C15H22O4/c1-6-9(3)11-10(8-16)13(17)15(4,7-2)14(18)12(11)19-5/h8-9,16H,6-7H2,1-5H3/t9-,15-/m0/s1
InChIKeyHZQUMPOZBMYWDA-VFZGTOFNSA-N
XLogP2.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-2-(2-hydroxyacetyl)-4,6,6-trimethylcyclohex-2-enone
CID 45093266
4-Methoxy-6-[1-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-yl)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione
CID 67942437
(2S,6Z)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione
CID 102443808
5-Butan-2-yl-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione
CID 163029102

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione?
The IUPAC name of (2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione (CID 139588015) is (2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for (2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione?
The canonical SMILES for (2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione is CC[C@H](C)C1=C(OC)C(=O)[C@@](C)(CC)C(=O)C1=CO.
What is the InChIKey of (2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione?
The InChIKey is HZQUMPOZBMYWDA-VFZGTOFNSA-N. The full InChI is InChI=1S/C15H22O4/c1-6-9(3)11-10(8-16)13(17)15(4,7-2)14(18)12(11)19-5/h8-9,16H,6-7H2,1-5H3/t9-,15-/m0/s1.
What are the key properties of (2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione?
(2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione has a molecular weight of 266.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(2S)-butan-2-yl]-2-ethyl-6-(hydroxymethylidene)-4-methoxy-2-methylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 139588015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).