4-hydroxy-3,5,5-trimethyl-4-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-one

C14H20O3 — CID 5372403

IUPAC4-hydroxy-3,5,5-trimethyl-4-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-one
SMILESCC(=O)/C=C(\C)C1(O)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C14H20O3/c1-9(6-11(3)15)14(17)10(2)7-12(16)8-13(14,4)5/h6-7,17H,8H2,1-5H3/b9-6+
InChIKeyCVMOVKMVHITWAZ-RMKNXTFCSA-N
MW236.31 g/mol
LogP2.20
Rot. Bonds2

About 4-hydroxy-3,5,5-trimethyl-4-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-one

4-hydroxy-3,5,5-trimethyl-4-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-one (PubChem CID 5372403) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-hydroxy-3,5,5-trimethyl-4-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-3,5,5-trimethyl-4-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-one
PubChem CID5372403
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-hydroxy-3,5,5-trimethyl-4-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-one
SMILESCC(=O)/C=C(\C)C1(O)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C14H20O3/c1-9(6-11(3)15)14(17)10(2)7-12(16)8-13(14,4)5/h6-7,17H,8H2,1-5H3/b9-6+
InChIKeyCVMOVKMVHITWAZ-RMKNXTFCSA-N
XLogP2.20
TPSA54.37 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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5,5-trimethyl-4-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-3,5,5-trimethyl-4-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-one (CID 5372403) is 4-hydroxy-3,5,5-trimethyl-4-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-3,5,5-trimethyl-4-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-3,5,5-trimethyl-4-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-one is CC(=O)/C=C(\C)C1(O)C(C)=CC(=O)CC1(C)C.
What is the InChIKey of 4-hydroxy-3,5,5-trimethyl-4-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-one?
The InChIKey is CVMOVKMVHITWAZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(6-11(3)15)14(17)10(2)7-12(16)8-13(14,4)5/h6-7,17H,8H2,1-5H3/b9-6+.
What are the key properties of 4-hydroxy-3,5,5-trimethyl-4-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-one?
4-hydroxy-3,5,5-trimethyl-4-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5,5-trimethyl-4-[(E)-4-oxopent-2-en-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 5372403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).