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

C24H44O4 — CID 54298810

IUPACethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
SMILESCCCCC(C)(C)C(O)CC=C1CC[C@@H](O)[C@@H]1CCCCCCC(=O)OCC
InChIInChI=1S/C24H44O4/c1-5-7-18-24(3,4)22(26)17-15-19-14-16-21(25)20(19)12-10-8-9-11-13-23(27)28-6-2/h15,20-22,25-26H,5-14,16-18H2,1-4H3/t20-,21-,22?/m1/s1
InChIKeySCRZOSNTFZNEHE-JAZPPYFYSA-N
MW396.61 g/mol
LogP5.55
Rot. Bonds14

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

ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate (PubChem CID 54298810) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
PubChem CID54298810
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Nameethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
SMILESCCCCC(C)(C)C(O)CC=C1CC[C@@H](O)[C@@H]1CCCCCCC(=O)OCC
InChIInChI=1S/C24H44O4/c1-5-7-18-24(3,4)22(26)17-15-19-14-16-21(25)20(19)12-10-8-9-11-13-23(27)28-6-2/h15,20-22,25-26H,5-14,16-18H2,1-4H3/t20-,21-,22?/m1/s1
InChIKeySCRZOSNTFZNEHE-JAZPPYFYSA-N
XLogP5.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-3-pentan-3-yloctylidene)cyclopentyl]heptanoate
CID 70615909
ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
CID 70615658
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
ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate
CID 54357431
propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
CID 70616282
2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid
CID 54166411
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate
CID 54350398
7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid
CID 54123585
ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate
CID 54132999
ethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
CID 163694737

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate (CID 54298810) is ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate is CCCCC(C)(C)C(O)CC=C1CC[C@@H](O)[C@@H]1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate?
The InChIKey is SCRZOSNTFZNEHE-JAZPPYFYSA-N. The full InChI is InChI=1S/C24H44O4/c1-5-7-18-24(3,4)22(26)17-15-19-14-16-21(25)20(19)12-10-8-9-11-13-23(27)28-6-2/h15,20-22,25-26H,5-14,16-18H2,1-4H3/t20-,21-,22?/m1/s1.
What are the key properties of ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate?
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate has a molecular weight of 396.61 g/mol, XLogP of 5.55, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate is sourced from PubChem (CID 54298810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).