4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one

C21H32O6 — CID 57026780

IUPAC4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one
SMILESCCCCC(C)(O)CC=CC1C(O)CC(=O)C1CC#CCOCC(=O)CO
InChIInChI=1S/C21H32O6/c1-3-4-10-21(2,26)11-7-9-18-17(19(24)13-20(18)25)8-5-6-12-27-15-16(23)14-22/h7,9,17-18,20,22,25-26H,3-4,8,10-15H2,1-2H3
InChIKeyMGALXFWUELKMTD-UHFFFAOYSA-N
MW380.48 g/mol
LogP1.41
Rot. Bonds11

About 4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one

4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one (PubChem CID 57026780) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one.

Molecular Properties

Compound Name4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one
PubChem CID57026780
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one
SMILESCCCCC(C)(O)CC=CC1C(O)CC(=O)C1CC#CCOCC(=O)CO
InChIInChI=1S/C21H32O6/c1-3-4-10-21(2,26)11-7-9-18-17(19(24)13-20(18)25)8-5-6-12-27-15-16(23)14-22/h7,9,17-18,20,22,25-26H,3-4,8,10-15H2,1-2H3
InChIKeyMGALXFWUELKMTD-UHFFFAOYSA-N
XLogP1.41
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one?
The IUPAC name of 4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one (CID 57026780) is 4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one.
What is the SMILES notation for 4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one?
The canonical SMILES for 4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one is CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CC#CCOCC(=O)CO.
What is the InChIKey of 4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one?
The InChIKey is MGALXFWUELKMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-3-4-10-21(2,26)11-7-9-18-17(19(24)13-20(18)25)8-5-6-12-27-15-16(23)14-22/h7,9,17-18,20,22,25-26H,3-4,8,10-15H2,1-2H3.
What are the key properties of 4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one?
4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one has a molecular weight of 380.48 g/mol, XLogP of 1.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one is sourced from PubChem (CID 57026780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).