(4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol

C12H15F3O2 — CID 167181091

IUPAC(4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol
SMILESC=CCO/C(C)=C/C=C\C(=C)C(O)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c1-4-8-17-10(3)7-5-6-9(2)11(16)12(13,14)15/h4-7,11,16H,1-2,8H2,3H3/b6-5-,10-7+
InChIKeyWTDORWZVDAHUFO-ZZWPSLBBSA-N
MW248.24 g/mol
LogP3.13
Rot. Bonds6

About (4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol

(4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol (PubChem CID 167181091) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is (4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol.

Molecular Properties

Compound Name(4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol
PubChem CID167181091
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name(4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol
SMILESC=CCO/C(C)=C/C=C\C(=C)C(O)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c1-4-8-17-10(3)7-5-6-9(2)11(16)12(13,14)15/h4-7,11,16H,1-2,8H2,3H3/b6-5-,10-7+
InChIKeyWTDORWZVDAHUFO-ZZWPSLBBSA-N
XLogP3.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol?
The IUPAC name of (4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol (CID 167181091) is (4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol.
What is the SMILES notation for (4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol?
The canonical SMILES for (4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol is C=CCO/C(C)=C/C=C\C(=C)C(O)C(F)(F)F.
What is the InChIKey of (4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol?
The InChIKey is WTDORWZVDAHUFO-ZZWPSLBBSA-N. The full InChI is InChI=1S/C12H15F3O2/c1-4-8-17-10(3)7-5-6-9(2)11(16)12(13,14)15/h4-7,11,16H,1-2,8H2,3H3/b6-5-,10-7+.
What are the key properties of (4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol?
(4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol has a molecular weight of 248.24 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol is sourced from PubChem (CID 167181091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).