7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid

C30H56F2O4 — CID 151303104

IUPAC7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid
SMILESCCCCCOC1CC[C@H](CCC(OCCCCC)C(F)(F)CCCC)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C30H56F2O4/c1-4-7-14-23-35-27-20-18-25(26(27)16-12-10-11-13-17-29(33)34)19-21-28(36-24-15-8-5-2)30(31,32)22-9-6-3/h25-28H,4-24H2,1-3H3,(H,33,34)/t25-,26-,27?,28?/m1/s1
InChIKeyOCVIAYANPQZBLI-XPALAHHGSA-N
MW518.77 g/mol
LogP9.19
Rot. Bonds24

About 7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid

7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid (PubChem CID 151303104) has the molecular formula C30H56F2O4 and a molecular weight of 518.77 g/mol. Its IUPAC name is 7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid
PubChem CID151303104
Molecular FormulaC30H56F2O4
Molecular Weight518.77 g/mol
Exact Mass518.41
IUPAC Name7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid
SMILESCCCCCOC1CC[C@H](CCC(OCCCCC)C(F)(F)CCCC)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C30H56F2O4/c1-4-7-14-23-35-27-20-18-25(26(27)16-12-10-11-13-17-29(33)34)19-21-28(36-24-15-8-5-2)30(31,32)22-9-6-3/h25-28H,4-24H2,1-3H3,(H,33,34)/t25-,26-,27?,28?/m1/s1
InChIKeyOCVIAYANPQZBLI-XPALAHHGSA-N
XLogP9.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.77
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid 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 7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid (CID 151303104) is 7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid is CCCCCOC1CC[C@H](CCC(OCCCCC)C(F)(F)CCCC)[C@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid?
The InChIKey is OCVIAYANPQZBLI-XPALAHHGSA-N. The full InChI is InChI=1S/C30H56F2O4/c1-4-7-14-23-35-27-20-18-25(26(27)16-12-10-11-13-17-29(33)34)19-21-28(36-24-15-8-5-2)30(31,32)22-9-6-3/h25-28H,4-24H2,1-3H3,(H,33,34)/t25-,26-,27?,28?/m1/s1.
What are the key properties of 7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid?
7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid has a molecular weight of 518.77 g/mol, XLogP of 9.19, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-(4,4-difluoro-3-pentoxyoctyl)-5-pentoxycyclopentyl]heptanoic acid is sourced from PubChem (CID 151303104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).