ethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate

C28H50O6 — CID 57244267

IUPACethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate
SMILESC=CCCCCC(C)CCCC[C@H]1CC[C@H](O)[C@@H]1CCCCC(=O)C(OCCO)C(=O)OCC
InChIInChI=1S/C28H50O6/c1-4-6-7-8-13-22(3)14-9-10-15-23-18-19-25(30)24(23)16-11-12-17-26(31)27(34-21-20-29)28(32)33-5-2/h4,22-25,27,29-30H,1,5-21H2,2-3H3/t22?,23-,24+,25-,27?/m0/s1
InChIKeyJWVYKCWOOTYWJQ-AVMHPANRSA-N
MW482.70 g/mol
LogP5.39
Rot. Bonds21

About ethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate

ethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate (PubChem CID 57244267) has the molecular formula C28H50O6 and a molecular weight of 482.70 g/mol. Its IUPAC name is ethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate
PubChem CID57244267
Molecular FormulaC28H50O6
Molecular Weight482.70 g/mol
Exact Mass482.36
IUPAC Nameethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate
SMILESC=CCCCCC(C)CCCC[C@H]1CC[C@H](O)[C@@H]1CCCCC(=O)C(OCCO)C(=O)OCC
InChIInChI=1S/C28H50O6/c1-4-6-7-8-13-22(3)14-9-10-15-23-18-19-25(30)24(23)16-11-12-17-26(31)27(34-21-20-29)28(32)33-5-2/h4,22-25,27,29-30H,1,5-21H2,2-3H3/t22?,23-,24+,25-,27?/m0/s1
InChIKeyJWVYKCWOOTYWJQ-AVMHPANRSA-N
XLogP5.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.70
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate?
The IUPAC name of ethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate (CID 57244267) is ethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate.
What is the SMILES notation for ethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate?
The canonical SMILES for ethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate is C=CCCCCC(C)CCCC[C@H]1CC[C@H](O)[C@@H]1CCCCC(=O)C(OCCO)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate?
The InChIKey is JWVYKCWOOTYWJQ-AVMHPANRSA-N. The full InChI is InChI=1S/C28H50O6/c1-4-6-7-8-13-22(3)14-9-10-15-23-18-19-25(30)24(23)16-11-12-17-26(31)27(34-21-20-29)28(32)33-5-2/h4,22-25,27,29-30H,1,5-21H2,2-3H3/t22?,23-,24+,25-,27?/m0/s1.
What are the key properties of ethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate?
ethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate has a molecular weight of 482.70 g/mol, XLogP of 5.39, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hydroxyethoxy)-7-[(1R,2S,5S)-2-hydroxy-5-(5-methylundec-10-enyl)cyclopentyl]-3-oxoheptanoate is sourced from PubChem (CID 57244267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).