(6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

C15H20O4 — CID 135074966

IUPAC(6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
SMILESCC(C)=CCC1C(=O)C=C(O)/C(=C(\O)C(C)C)C1=O
InChIInChI=1S/C15H20O4/c1-8(2)5-6-10-11(16)7-12(17)13(15(10)19)14(18)9(3)4/h5,7,9-10,17-18H,6H2,1-4H3/b14-13+
InChIKeyUCTFKFQZZXVFDT-BUHFOSPRSA-N
MW264.32 g/mol
LogP3.02
Rot. Bonds3

About (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

(6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione (PubChem CID 135074966) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name(6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
PubChem CID135074966
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
SMILESCC(C)=CCC1C(=O)C=C(O)/C(=C(\O)C(C)C)C1=O
InChIInChI=1S/C15H20O4/c1-8(2)5-6-10-11(16)7-12(17)13(15(10)19)14(18)9(3)4/h5,7,9-10,17-18H,6H2,1-4H3/b14-13+
InChIKeyUCTFKFQZZXVFDT-BUHFOSPRSA-N
XLogP3.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione (CID 135074966) is (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione is CC(C)=CCC1C(=O)C=C(O)/C(=C(\O)C(C)C)C1=O.
What is the InChIKey of (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
The InChIKey is UCTFKFQZZXVFDT-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H20O4/c1-8(2)5-6-10-11(16)7-12(17)13(15(10)19)14(18)9(3)4/h5,7,9-10,17-18H,6H2,1-4H3/b14-13+.
What are the key properties of (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
(6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione has a molecular weight of 264.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 135074966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).