2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol

C13H21F3O3 — CID 145481342

IUPAC2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol
SMILESC/C=C(\C=C(/CC)OC(F)(F)F)CC(CO)C(C)O
InChIInChI=1S/C13H21F3O3/c1-4-10(6-11(8-17)9(3)18)7-12(5-2)19-13(14,15)16/h4,7,9,11,17-18H,5-6,8H2,1-3H3/b10-4-,12-7+
InChIKeyGROLVHJPNXJAHU-DHUADYRJSA-N
MW282.30 g/mol
LogP3.14
Rot. Bonds7

About 2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol

2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol (PubChem CID 145481342) has the molecular formula C13H21F3O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol.

Molecular Properties

Compound Name2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol
PubChem CID145481342
Molecular FormulaC13H21F3O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol
SMILESC/C=C(\C=C(/CC)OC(F)(F)F)CC(CO)C(C)O
InChIInChI=1S/C13H21F3O3/c1-4-10(6-11(8-17)9(3)18)7-12(5-2)19-13(14,15)16/h4,7,9,11,17-18H,5-6,8H2,1-3H3/b10-4-,12-7+
InChIKeyGROLVHJPNXJAHU-DHUADYRJSA-N
XLogP3.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol?
The IUPAC name of 2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol (CID 145481342) is 2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol.
What is the SMILES notation for 2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol?
The canonical SMILES for 2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol is C/C=C(\C=C(/CC)OC(F)(F)F)CC(CO)C(C)O.
What is the InChIKey of 2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol?
The InChIKey is GROLVHJPNXJAHU-DHUADYRJSA-N. The full InChI is InChI=1S/C13H21F3O3/c1-4-10(6-11(8-17)9(3)18)7-12(5-2)19-13(14,15)16/h4,7,9,11,17-18H,5-6,8H2,1-3H3/b10-4-,12-7+.
What are the key properties of 2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol?
2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol has a molecular weight of 282.30 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol is sourced from PubChem (CID 145481342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).