[(Z)-3-(1-hydroxycyclobutyl)hept-2-enyl] 2,2,2-trifluoroethyl carbonate

C14H21F3O4 — CID 101123820

IUPAC[(Z)-3-(1-hydroxycyclobutyl)hept-2-enyl] 2,2,2-trifluoroethyl carbonate
SMILESCCCC/C(=C/COC(=O)OCC(F)(F)F)C1(O)CCC1
InChIInChI=1S/C14H21F3O4/c1-2-3-5-11(13(19)7-4-8-13)6-9-20-12(18)21-10-14(15,16)17/h6,19H,2-5,7-10H2,1H3/b11-6-
InChIKeyCOFZQMBKMMFYAM-WDZFZDKYSA-N
MW310.31 g/mol
LogP3.73
Rot. Bonds7

About [(Z)-3-(1-hydroxycyclobutyl)hept-2-enyl] 2,2,2-trifluoroethyl carbonate

[(Z)-3-(1-hydroxycyclobutyl)hept-2-enyl] 2,2,2-trifluoroethyl carbonate (PubChem CID 101123820) has the molecular formula C14H21F3O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is [(Z)-3-(1-hydroxycyclobutyl)hept-2-enyl] 2,2,2-trifluoroethyl carbonate.

Molecular Properties

Compound Name[(Z)-3-(1-hydroxycyclobutyl)hept-2-enyl] 2,2,2-trifluoroethyl carbonate
PubChem CID101123820
Molecular FormulaC14H21F3O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name[(Z)-3-(1-hydroxycyclobutyl)hept-2-enyl] 2,2,2-trifluoroethyl carbonate
SMILESCCCC/C(=C/COC(=O)OCC(F)(F)F)C1(O)CCC1
InChIInChI=1S/C14H21F3O4/c1-2-3-5-11(13(19)7-4-8-13)6-9-20-12(18)21-10-14(15,16)17/h6,19H,2-5,7-10H2,1H3/b11-6-
InChIKeyCOFZQMBKMMFYAM-WDZFZDKYSA-N
XLogP3.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-4-(2,2,2-trifluoroethoxycarbonyloxy)but-2-enyl] 2,2,2-trifluoroethyl carbonate
CID 102282327
2,2,2-trifluoroethyl icosanoate
CID 91691512
2,2,2-trifluoroethyl octanoate
CID 14590003
ethane;2,2,2-trifluoroethyl tetradecanoate
CID 153334171
2,2,2-trifluoroethyl N-[(1-hydroxycyclobutyl)methyl]carbamate
CID 115621942
ethyl 2,2-difluoro-2-(1-hydroxycyclobutyl)acetate
CID 62396584
2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate
CID 102452363
1-(1-hydroxycyclohexyl)tridecan-1-one
CID 103449729
2,2,2-trifluoroethyl N-cyclopropyl-N-methylcarbamate
CID 62068097
ethyl 2-fluoro-2-(1-hydroxycyclobutyl)acetate
CID 79366198
2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate
CID 79039797
[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate
CID 58004963

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1-hydroxycyclobutyl)hept-2-enyl] 2,2,2-trifluoroethyl carbonate?
The IUPAC name of [(Z)-3-(1-hydroxycyclobutyl)hept-2-enyl] 2,2,2-trifluoroethyl carbonate (CID 101123820) is [(Z)-3-(1-hydroxycyclobutyl)hept-2-enyl] 2,2,2-trifluoroethyl carbonate.
What is the SMILES notation for [(Z)-3-(1-hydroxycyclobutyl)hept-2-enyl] 2,2,2-trifluoroethyl carbonate?
The canonical SMILES for [(Z)-3-(1-hydroxycyclobutyl)hept-2-enyl] 2,2,2-trifluoroethyl carbonate is CCCC/C(=C/COC(=O)OCC(F)(F)F)C1(O)CCC1.
What is the InChIKey of [(Z)-3-(1-hydroxycyclobutyl)hept-2-enyl] 2,2,2-trifluoroethyl carbonate?
The InChIKey is COFZQMBKMMFYAM-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H21F3O4/c1-2-3-5-11(13(19)7-4-8-13)6-9-20-12(18)21-10-14(15,16)17/h6,19H,2-5,7-10H2,1H3/b11-6-.
What are the key properties of [(Z)-3-(1-hydroxycyclobutyl)hept-2-enyl] 2,2,2-trifluoroethyl carbonate?
[(Z)-3-(1-hydroxycyclobutyl)hept-2-enyl] 2,2,2-trifluoroethyl carbonate has a molecular weight of 310.31 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1-hydroxycyclobutyl)hept-2-enyl] 2,2,2-trifluoroethyl carbonate is sourced from PubChem (CID 101123820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).