5-hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one

C19H30O5 — CID 54233934

IUPAC5-hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one
SMILESC=C(C)C(=O)CCOC1CCCCC1OCC(O)CC(=O)C(=C)C
InChIInChI=1S/C19H30O5/c1-13(2)16(21)9-10-23-18-7-5-6-8-19(18)24-12-15(20)11-17(22)14(3)4/h15,18-20H,1,3,5-12H2,2,4H3
InChIKeyQLEXPZIXBCUAJJ-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.76
Rot. Bonds11

About 5-hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one

5-hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one (PubChem CID 54233934) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one.

Molecular Properties

Compound Name5-hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one
PubChem CID54233934
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name5-hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one
SMILESC=C(C)C(=O)CCOC1CCCCC1OCC(O)CC(=O)C(=C)C
InChIInChI=1S/C19H30O5/c1-13(2)16(21)9-10-23-18-7-5-6-8-19(18)24-12-15(20)11-17(22)14(3)4/h15,18-20H,1,3,5-12H2,2,4H3
InChIKeyQLEXPZIXBCUAJJ-UHFFFAOYSA-N
XLogP2.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one?
The IUPAC name of 5-hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one (CID 54233934) is 5-hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one.
What is the SMILES notation for 5-hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one?
The canonical SMILES for 5-hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one is C=C(C)C(=O)CCOC1CCCCC1OCC(O)CC(=O)C(=C)C.
What is the InChIKey of 5-hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one?
The InChIKey is QLEXPZIXBCUAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-13(2)16(21)9-10-23-18-7-5-6-8-19(18)24-12-15(20)11-17(22)14(3)4/h15,18-20H,1,3,5-12H2,2,4H3.
What are the key properties of 5-hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one?
5-hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one has a molecular weight of 338.44 g/mol, XLogP of 2.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyl-6-[2-(4-methyl-3-oxopent-4-enoxy)cyclohexyl]oxyhex-1-en-3-one is sourced from PubChem (CID 54233934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).