methyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate

C15H26O4 — CID 13089495

IUPACmethyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](C)[C@@H]1CO
InChIInChI=1S/C15H26O4/c1-11-9-14(17)12(13(11)10-16)7-5-3-4-6-8-15(18)19-2/h11-13,16H,3-10H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyMXVKQTMOEBEKHT-UPJWGTAASA-N
MW270.37 g/mol
LogP2.33
Rot. Bonds8

About methyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate (PubChem CID 13089495) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate
PubChem CID13089495
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namemethyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](C)[C@@H]1CO
InChIInChI=1S/C15H26O4/c1-11-9-14(17)12(13(11)10-16)7-5-3-4-6-8-15(18)19-2/h11-13,16H,3-10H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyMXVKQTMOEBEKHT-UPJWGTAASA-N
XLogP2.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate (CID 13089495) is methyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](C)[C@@H]1CO.
What is the InChIKey of methyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The InChIKey is MXVKQTMOEBEKHT-UPJWGTAASA-N. The full InChI is InChI=1S/C15H26O4/c1-11-9-14(17)12(13(11)10-16)7-5-3-4-6-8-15(18)19-2/h11-13,16H,3-10H2,1-2H3/t11-,12-,13+/m1/s1.
What are the key properties of methyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate has a molecular weight of 270.37 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3R)-2-(hydroxymethyl)-3-methyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 13089495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).