(2E,4E)-4-methyl-1-(trifluoromethoxy)hepta-2,4-dien-2-ol

C9H13F3O2 — CID 163534070

IUPAC(2E,4E)-4-methyl-1-(trifluoromethoxy)hepta-2,4-dien-2-ol
SMILESCC/C=C(C)/C=C(/O)COC(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-3-4-7(2)5-8(13)6-14-9(10,11)12/h4-5,13H,3,6H2,1-2H3/b7-4+,8-5+
InChIKeyDVLVEKLXUSHDRC-NSLJXJERSA-N
MW210.19 g/mol
LogP3.32
Rot. Bonds4

About (2E,4E)-4-methyl-1-(trifluoromethoxy)hepta-2,4-dien-2-ol

(2E,4E)-4-methyl-1-(trifluoromethoxy)hepta-2,4-dien-2-ol (PubChem CID 163534070) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is (2E,4E)-4-methyl-1-(trifluoromethoxy)hepta-2,4-dien-2-ol.

Molecular Properties

Compound Name(2E,4E)-4-methyl-1-(trifluoromethoxy)hepta-2,4-dien-2-ol
PubChem CID163534070
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name(2E,4E)-4-methyl-1-(trifluoromethoxy)hepta-2,4-dien-2-ol
SMILESCC/C=C(C)/C=C(/O)COC(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-3-4-7(2)5-8(13)6-14-9(10,11)12/h4-5,13H,3,6H2,1-2H3/b7-4+,8-5+
InChIKeyDVLVEKLXUSHDRC-NSLJXJERSA-N
XLogP3.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2E,4E)-4-methyl-1-(trifluoromethoxy)hepta-2,4-dien-2-ol?
The IUPAC name of (2E,4E)-4-methyl-1-(trifluoromethoxy)hepta-2,4-dien-2-ol (CID 163534070) is (2E,4E)-4-methyl-1-(trifluoromethoxy)hepta-2,4-dien-2-ol.
What is the SMILES notation for (2E,4E)-4-methyl-1-(trifluoromethoxy)hepta-2,4-dien-2-ol?
The canonical SMILES for (2E,4E)-4-methyl-1-(trifluoromethoxy)hepta-2,4-dien-2-ol is CC/C=C(C)/C=C(/O)COC(F)(F)F.
What is the InChIKey of (2E,4E)-4-methyl-1-(trifluoromethoxy)hepta-2,4-dien-2-ol?
The InChIKey is DVLVEKLXUSHDRC-NSLJXJERSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-3-4-7(2)5-8(13)6-14-9(10,11)12/h4-5,13H,3,6H2,1-2H3/b7-4+,8-5+.
What are the key properties of (2E,4E)-4-methyl-1-(trifluoromethoxy)hepta-2,4-dien-2-ol?
(2E,4E)-4-methyl-1-(trifluoromethoxy)hepta-2,4-dien-2-ol has a molecular weight of 210.19 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-methyl-1-(trifluoromethoxy)hepta-2,4-dien-2-ol is sourced from PubChem (CID 163534070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).