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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Related Compounds

(2R,3R,4R)-4-hydroxy-2-[4-(2-hydroxyethoxy)but-2-ynyl]-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 70449116
4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70361605
trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
(2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-[(Z)-4-(3-hydroxy-2-oxopropoxy)but-1-enyl]cyclopentan-1-one
CID 70470305
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 5311413
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate
CID 76959920
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59986854
7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
CID 67856180
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810

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).