butyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C29H52F2O5 — CID 71160599

IUPACbutyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCCCCOC(=O)CCCCCC[C@H]1CC[C@@H](OC2CCCCO2)[C@@H]1CCC(O)C(F)(F)CCCC
InChIInChI=1S/C29H52F2O5/c1-3-5-20-29(30,31)26(32)19-17-24-23(16-18-25(24)36-28-15-11-12-22-35-28)13-9-7-8-10-14-27(33)34-21-6-4-2/h23-26,28,32H,3-22H2,1-2H3/t23-,24+,25+,26?,28?/m0/s1
InChIKeyITNAITNEHICHCF-RWFVDUTPSA-N
MW518.73 g/mol
LogP7.57
Rot. Bonds19

About butyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate

butyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 71160599) has the molecular formula C29H52F2O5 and a molecular weight of 518.73 g/mol. Its IUPAC name is butyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namebutyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID71160599
Molecular FormulaC29H52F2O5
Molecular Weight518.73 g/mol
Exact Mass518.38
IUPAC Namebutyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCCCCOC(=O)CCCCCC[C@H]1CC[C@@H](OC2CCCCO2)[C@@H]1CCC(O)C(F)(F)CCCC
InChIInChI=1S/C29H52F2O5/c1-3-5-20-29(30,31)26(32)19-17-24-23(16-18-25(24)36-28-15-11-12-22-35-28)13-9-7-8-10-14-27(33)34-21-6-4-2/h23-26,28,32H,3-22H2,1-2H3/t23-,24+,25+,26?,28?/m0/s1
InChIKeyITNAITNEHICHCF-RWFVDUTPSA-N
XLogP7.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 butyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of butyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 71160599) is butyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for butyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for butyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate is CCCCOC(=O)CCCCCC[C@H]1CC[C@@H](OC2CCCCO2)[C@@H]1CCC(O)C(F)(F)CCCC.
What is the InChIKey of butyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is ITNAITNEHICHCF-RWFVDUTPSA-N. The full InChI is InChI=1S/C29H52F2O5/c1-3-5-20-29(30,31)26(32)19-17-24-23(16-18-25(24)36-28-15-11-12-22-35-28)13-9-7-8-10-14-27(33)34-21-6-4-2/h23-26,28,32H,3-22H2,1-2H3/t23-,24+,25+,26?,28?/m0/s1.
What are the key properties of butyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
butyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 518.73 g/mol, XLogP of 7.57, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[(1S,2R,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 71160599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).