ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate

C23H40O4 — CID 70615658

IUPACethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
SMILESCCCCC(C)C(=O)CC=C1CC[C@H](O)[C@@H]1CCCCCCC(=O)OCC
InChIInChI=1S/C23H40O4/c1-4-6-11-18(3)21(24)16-14-19-15-17-22(25)20(19)12-9-7-8-10-13-23(26)27-5-2/h14,18,20,22,25H,4-13,15-17H2,1-3H3/t18?,20-,22+/m1/s1
InChIKeyRVFXMTUCMLARKK-DLJNSJNUSA-N
MW380.57 g/mol
LogP5.37
Rot. Bonds14

About ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate

ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate (PubChem CID 70615658) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
PubChem CID70615658
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Nameethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
SMILESCCCCC(C)C(=O)CC=C1CC[C@H](O)[C@@H]1CCCCCCC(=O)OCC
InChIInChI=1S/C23H40O4/c1-4-6-11-18(3)21(24)16-14-19-15-17-22(25)20(19)12-9-7-8-10-13-23(26)27-5-2/h14,18,20,22,25H,4-13,15-17H2,1-3H3/t18?,20-,22+/m1/s1
InChIKeyRVFXMTUCMLARKK-DLJNSJNUSA-N
XLogP5.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
CID 70616282
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
CID 54298810
ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate
CID 54132999
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-3-pentan-3-yloctylidene)cyclopentyl]heptanoate
CID 70615909
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate
CID 54350398
ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate
CID 54357431
methyl 7-[(1R,5R)-2-(4,4-dimethyl-3-oxooctylidene)-5-hydroxycyclopentyl]heptanoate
CID 70616056
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate
CID 54393693
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate
CID 70615508
2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid
CID 54166411
ethyl 7-[(1R,5R)-2-oxo-5-propan-2-ylcyclopentyl]heptanoate
CID 22797030
diethyl 2-methylicosanedioate
CID 87117877

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate (CID 70615658) is ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate is CCCCC(C)C(=O)CC=C1CC[C@H](O)[C@@H]1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate?
The InChIKey is RVFXMTUCMLARKK-DLJNSJNUSA-N. The full InChI is InChI=1S/C23H40O4/c1-4-6-11-18(3)21(24)16-14-19-15-17-22(25)20(19)12-9-7-8-10-13-23(26)27-5-2/h14,18,20,22,25H,4-13,15-17H2,1-3H3/t18?,20-,22+/m1/s1.
What are the key properties of ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate?
ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate has a molecular weight of 380.57 g/mol, XLogP of 5.37, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate is sourced from PubChem (CID 70615658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).