(4R,5R)-5-[(1R)-1-hydroxyhexyl]-2-methyl-4-(2-oxobutyl)cyclopent-2-en-1-one

C16H26O3 — CID 170990009

IUPAC(4R,5R)-5-[(1R)-1-hydroxyhexyl]-2-methyl-4-(2-oxobutyl)cyclopent-2-en-1-one
SMILESCCCCC[C@@H](O)[C@@H]1C(=O)C(C)=C[C@H]1CC(=O)CC
InChIInChI=1S/C16H26O3/c1-4-6-7-8-14(18)15-12(10-13(17)5-2)9-11(3)16(15)19/h9,12,14-15,18H,4-8,10H2,1-3H3/t12-,14+,15+/m0/s1
InChIKeyYDWSHJNXZLIYTH-NWANDNLSSA-N
MW266.38 g/mol
LogP3.06
Rot. Bonds8

About (4R,5R)-5-[(1R)-1-hydroxyhexyl]-2-methyl-4-(2-oxobutyl)cyclopent-2-en-1-one

(4R,5R)-5-[(1R)-1-hydroxyhexyl]-2-methyl-4-(2-oxobutyl)cyclopent-2-en-1-one (PubChem CID 170990009) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (4R,5R)-5-[(1R)-1-hydroxyhexyl]-2-methyl-4-(2-oxobutyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-5-[(1R)-1-hydroxyhexyl]-2-methyl-4-(2-oxobutyl)cyclopent-2-en-1-one
PubChem CID170990009
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(4R,5R)-5-[(1R)-1-hydroxyhexyl]-2-methyl-4-(2-oxobutyl)cyclopent-2-en-1-one
SMILESCCCCC[C@@H](O)[C@@H]1C(=O)C(C)=C[C@H]1CC(=O)CC
InChIInChI=1S/C16H26O3/c1-4-6-7-8-14(18)15-12(10-13(17)5-2)9-11(3)16(15)19/h9,12,14-15,18H,4-8,10H2,1-3H3/t12-,14+,15+/m0/s1
InChIKeyYDWSHJNXZLIYTH-NWANDNLSSA-N
XLogP3.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(1R)-1-hydroxyhexyl]-2-methyl-4-(2-oxobutyl)cyclopent-2-en-1-one?
The IUPAC name of (4R,5R)-5-[(1R)-1-hydroxyhexyl]-2-methyl-4-(2-oxobutyl)cyclopent-2-en-1-one (CID 170990009) is (4R,5R)-5-[(1R)-1-hydroxyhexyl]-2-methyl-4-(2-oxobutyl)cyclopent-2-en-1-one.
What is the SMILES notation for (4R,5R)-5-[(1R)-1-hydroxyhexyl]-2-methyl-4-(2-oxobutyl)cyclopent-2-en-1-one?
The canonical SMILES for (4R,5R)-5-[(1R)-1-hydroxyhexyl]-2-methyl-4-(2-oxobutyl)cyclopent-2-en-1-one is CCCCC[C@@H](O)[C@@H]1C(=O)C(C)=C[C@H]1CC(=O)CC.
What is the InChIKey of (4R,5R)-5-[(1R)-1-hydroxyhexyl]-2-methyl-4-(2-oxobutyl)cyclopent-2-en-1-one?
The InChIKey is YDWSHJNXZLIYTH-NWANDNLSSA-N. The full InChI is InChI=1S/C16H26O3/c1-4-6-7-8-14(18)15-12(10-13(17)5-2)9-11(3)16(15)19/h9,12,14-15,18H,4-8,10H2,1-3H3/t12-,14+,15+/m0/s1.
What are the key properties of (4R,5R)-5-[(1R)-1-hydroxyhexyl]-2-methyl-4-(2-oxobutyl)cyclopent-2-en-1-one?
(4R,5R)-5-[(1R)-1-hydroxyhexyl]-2-methyl-4-(2-oxobutyl)cyclopent-2-en-1-one has a molecular weight of 266.38 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(1R)-1-hydroxyhexyl]-2-methyl-4-(2-oxobutyl)cyclopent-2-en-1-one is sourced from PubChem (CID 170990009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).