6-(cyclopent-3-ene-1-carbonylamino)-2-(2,2,2-trifluoroethyl)hexanoic acid

C14H20F3NO3 — CID 155957152

IUPAC6-(cyclopent-3-ene-1-carbonylamino)-2-(2,2,2-trifluoroethyl)hexanoic acid
SMILESO=C(O)C(CCCCNC(=O)C1CC=CC1)CC(F)(F)F
InChIInChI=1S/C14H20F3NO3/c15-14(16,17)9-11(13(20)21)7-3-4-8-18-12(19)10-5-1-2-6-10/h1-2,10-11H,3-9H2,(H,18,19)(H,20,21)
InChIKeyDPKOVPCMAUUCNJ-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.89
Rot. Bonds8

About 6-(cyclopent-3-ene-1-carbonylamino)-2-(2,2,2-trifluoroethyl)hexanoic acid

6-(cyclopent-3-ene-1-carbonylamino)-2-(2,2,2-trifluoroethyl)hexanoic acid (PubChem CID 155957152) has the molecular formula C14H20F3NO3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 6-(cyclopent-3-ene-1-carbonylamino)-2-(2,2,2-trifluoroethyl)hexanoic acid.

Molecular Properties

Compound Name6-(cyclopent-3-ene-1-carbonylamino)-2-(2,2,2-trifluoroethyl)hexanoic acid
PubChem CID155957152
Molecular FormulaC14H20F3NO3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name6-(cyclopent-3-ene-1-carbonylamino)-2-(2,2,2-trifluoroethyl)hexanoic acid
SMILESO=C(O)C(CCCCNC(=O)C1CC=CC1)CC(F)(F)F
InChIInChI=1S/C14H20F3NO3/c15-14(16,17)9-11(13(20)21)7-3-4-8-18-12(19)10-5-1-2-6-10/h1-2,10-11H,3-9H2,(H,18,19)(H,20,21)
InChIKeyDPKOVPCMAUUCNJ-UHFFFAOYSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopent-3-ene-1-carbonylamino)-2-(2,2,2-trifluoroethyl)hexanoic acid?
The IUPAC name of 6-(cyclopent-3-ene-1-carbonylamino)-2-(2,2,2-trifluoroethyl)hexanoic acid (CID 155957152) is 6-(cyclopent-3-ene-1-carbonylamino)-2-(2,2,2-trifluoroethyl)hexanoic acid.
What is the SMILES notation for 6-(cyclopent-3-ene-1-carbonylamino)-2-(2,2,2-trifluoroethyl)hexanoic acid?
The canonical SMILES for 6-(cyclopent-3-ene-1-carbonylamino)-2-(2,2,2-trifluoroethyl)hexanoic acid is O=C(O)C(CCCCNC(=O)C1CC=CC1)CC(F)(F)F.
What is the InChIKey of 6-(cyclopent-3-ene-1-carbonylamino)-2-(2,2,2-trifluoroethyl)hexanoic acid?
The InChIKey is DPKOVPCMAUUCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3/c15-14(16,17)9-11(13(20)21)7-3-4-8-18-12(19)10-5-1-2-6-10/h1-2,10-11H,3-9H2,(H,18,19)(H,20,21).
What are the key properties of 6-(cyclopent-3-ene-1-carbonylamino)-2-(2,2,2-trifluoroethyl)hexanoic acid?
6-(cyclopent-3-ene-1-carbonylamino)-2-(2,2,2-trifluoroethyl)hexanoic acid has a molecular weight of 307.31 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopent-3-ene-1-carbonylamino)-2-(2,2,2-trifluoroethyl)hexanoic acid is sourced from PubChem (CID 155957152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).