ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate

C22H38O4 — CID 54357431

IUPACethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate
SMILESCCCCCCCC=C1CC[C@@H](O)[C@@H]1CCCCCC(=O)C(=O)OCC
InChIInChI=1S/C22H38O4/c1-3-5-6-7-8-10-13-18-16-17-20(23)19(18)14-11-9-12-15-21(24)22(25)26-4-2/h13,19-20,23H,3-12,14-17H2,1-2H3/t19-,20-/m1/s1
InChIKeyUKCFCBJFYFTXED-WOJBJXKFSA-N
MW366.54 g/mol
LogP5.13
Rot. Bonds14

About ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate

ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate (PubChem CID 54357431) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate
PubChem CID54357431
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Nameethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate
SMILESCCCCCCCC=C1CC[C@@H](O)[C@@H]1CCCCCC(=O)C(=O)OCC
InChIInChI=1S/C22H38O4/c1-3-5-6-7-8-10-13-18-16-17-20(23)19(18)14-11-9-12-15-21(24)22(25)26-4-2/h13,19-20,23H,3-12,14-17H2,1-2H3/t19-,20-/m1/s1
InChIKeyUKCFCBJFYFTXED-WOJBJXKFSA-N
XLogP5.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate
CID 54132999
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
CID 70615658
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-3-pentan-3-yloctylidene)cyclopentyl]heptanoate
CID 70615909
ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate
CID 54307574
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate
CID 54393693
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
CID 54298810
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate
CID 70615508
ethyl 2-oxoheptanoate
CID 11745091
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate
CID 54350398
propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
CID 70616282
methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate
CID 70616056

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate?
The IUPAC name of ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate (CID 54357431) is ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate.
What is the SMILES notation for ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate?
The canonical SMILES for ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate is CCCCCCCC=C1CC[C@@H](O)[C@@H]1CCCCCC(=O)C(=O)OCC.
What is the InChIKey of ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate?
The InChIKey is UKCFCBJFYFTXED-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H38O4/c1-3-5-6-7-8-10-13-18-16-17-20(23)19(18)14-11-9-12-15-21(24)22(25)26-4-2/h13,19-20,23H,3-12,14-17H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate?
ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate has a molecular weight of 366.54 g/mol, XLogP of 5.13, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate is sourced from PubChem (CID 54357431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).