4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one

C16H24O3 — CID 74975618

IUPAC4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCC(C)=CCC1=C(C=CC(C)(C)O)C(O)CCC1=O
InChIInChI=1S/C16H24O3/c1-11(2)5-6-12-13(9-10-16(3,4)19)15(18)8-7-14(12)17/h5,9-10,15,18-19H,6-8H2,1-4H3
InChIKeyRTSLFDJEKOAUBR-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.69
Rot. Bonds4

About 4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one

4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one (PubChem CID 74975618) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one
PubChem CID74975618
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCC(C)=CCC1=C(C=CC(C)(C)O)C(O)CCC1=O
InChIInChI=1S/C16H24O3/c1-11(2)5-6-12-13(9-10-16(3,4)19)15(18)8-7-14(12)17/h5,9-10,15,18-19H,6-8H2,1-4H3
InChIKeyRTSLFDJEKOAUBR-UHFFFAOYSA-N
XLogP2.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one (CID 74975618) is 4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one is CC(C)=CCC1=C(C=CC(C)(C)O)C(O)CCC1=O.
What is the InChIKey of 4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The InChIKey is RTSLFDJEKOAUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-11(2)5-6-12-13(9-10-16(3,4)19)15(18)8-7-14(12)17/h5,9-10,15,18-19H,6-8H2,1-4H3.
What are the key properties of 4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one has a molecular weight of 264.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 74975618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).