(E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate

C27H38F3NO7 — CID 143078704

IUPAC(E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate
SMILESCCC=CCCCC(=O)OCC(C)O[N+](=O)[O-].OC(/C=C/C1CCCC1)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3O2.C11H19NO5/c17-16(18,19)13-6-3-7-15(10-13)21-11-14(20)9-8-12-4-1-2-5-12;1-3-4-5-6-7-8-11(13)16-9-10(2)17-12(14)15/h3,6-10,12,14,20H,1-2,4-5,11H2;4-5,10H,3,6-9H2,1-2H3/b9-8+;
InChIKeyMQULNDBOWPJZNW-HRNDJLQDSA-N
MW545.60 g/mol
LogP6.45
Rot. Bonds14

About (E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate

(E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate (PubChem CID 143078704) has the molecular formula C27H38F3NO7 and a molecular weight of 545.60 g/mol. Its IUPAC name is (E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate.

Molecular Properties

Compound Name(E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate
PubChem CID143078704
Molecular FormulaC27H38F3NO7
Molecular Weight545.60 g/mol
Exact Mass545.26
IUPAC Name(E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate
SMILESCCC=CCCCC(=O)OCC(C)O[N+](=O)[O-].OC(/C=C/C1CCCC1)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3O2.C11H19NO5/c17-16(18,19)13-6-3-7-15(10-13)21-11-14(20)9-8-12-4-1-2-5-12;1-3-4-5-6-7-8-11(13)16-9-10(2)17-12(14)15/h3,6-10,12,14,20H,1-2,4-5,11H2;4-5,10H,3,6-9H2,1-2H3/b9-8+;
InChIKeyMQULNDBOWPJZNW-HRNDJLQDSA-N
XLogP6.45
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate
CID 143381327
2-(4-nitrooxybutoxy)ethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 90842261
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate
CID 143078506
propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 124869331
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 91424654
propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 53394208
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 131954630
3-(dihydroxyamino)oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 70669019
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143381156
2-oxoethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 175855466
(Z)-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium
CID 121282685
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 90107671

Frequently Asked Questions

What is the IUPAC name of (E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate?
The IUPAC name of (E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate (CID 143078704) is (E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate.
What is the SMILES notation for (E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate?
The canonical SMILES for (E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate is CCC=CCCCC(=O)OCC(C)O[N+](=O)[O-].OC(/C=C/C1CCCC1)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate?
The InChIKey is MQULNDBOWPJZNW-HRNDJLQDSA-N. The full InChI is InChI=1S/C16H19F3O2.C11H19NO5/c17-16(18,19)13-6-3-7-15(10-13)21-11-14(20)9-8-12-4-1-2-5-12;1-3-4-5-6-7-8-11(13)16-9-10(2)17-12(14)15/h3,6-10,12,14,20H,1-2,4-5,11H2;4-5,10H,3,6-9H2,1-2H3/b9-8+;.
What are the key properties of (E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate?
(E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate has a molecular weight of 545.60 g/mol, XLogP of 6.45, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-cyclopentyl-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-ol;2-nitrooxypropyl oct-5-enoate is sourced from PubChem (CID 143078704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).