CID 58749586

C20H33F2O4 — CID 58749586

IUPAC—
SMILESCCCCC(F)(F)[C](O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H33F2O4/c1-2-3-14-20(21,22)18(24)13-11-15-10-12-17(23)16(15)8-6-4-5-7-9-19(25)26/h15-16,24H,2-14H2,1H3,(H,25,26)/t15-,16-/m1/s1
InChIKeyHXVMOMRXQYFVAL-HZPDHXFCSA-N
MW375.48 g/mol
LogP5.52
Rot. Bonds14

About CID 58749586

CID 58749586 (PubChem CID 58749586) has the molecular formula C20H33F2O4 and a molecular weight of 375.48 g/mol.

Molecular Properties

Compound NameCID 58749586
PubChem CID58749586
Molecular FormulaC20H33F2O4
Molecular Weight375.48 g/mol
Exact Mass375.23
IUPAC Name—
SMILESCCCCC(F)(F)[C](O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H33F2O4/c1-2-3-14-20(21,22)18(24)13-11-15-10-12-17(23)16(15)8-6-4-5-7-9-19(25)26/h15-16,24H,2-14H2,1H3,(H,25,26)/t15-,16-/m1/s1
InChIKeyHXVMOMRXQYFVAL-HZPDHXFCSA-N
XLogP5.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.48
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
CID 11996442
7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
CID 154008029
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 10021050
propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
CID 11995733
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid
CID 71245729
7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid
CID 18594826
trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 54023628
7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 18595037
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796891

Frequently Asked Questions

What is the IUPAC name of CID 58749586?
The IUPAC name of CID 58749586 (CID 58749586) is not available.
What is the SMILES notation for CID 58749586?
The canonical SMILES for CID 58749586 is CCCCC(F)(F)[C](O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of CID 58749586?
The InChIKey is HXVMOMRXQYFVAL-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H33F2O4/c1-2-3-14-20(21,22)18(24)13-11-15-10-12-17(23)16(15)8-6-4-5-7-9-19(25)26/h15-16,24H,2-14H2,1H3,(H,25,26)/t15-,16-/m1/s1.
What are the key properties of CID 58749586?
CID 58749586 has a molecular weight of 375.48 g/mol, XLogP of 5.52, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58749586 is sourced from PubChem (CID 58749586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).