(4Z)-2-methoxy-4-propan-2-yl-5-(trifluoromethyl)octa-1,4-diene

C13H21F3O — CID 146393009

IUPAC(4Z)-2-methoxy-4-propan-2-yl-5-(trifluoromethyl)octa-1,4-diene
SMILESC=C(C/C(=C(\CCC)C(F)(F)F)C(C)C)OC
InChIInChI=1S/C13H21F3O/c1-6-7-12(13(14,15)16)11(9(2)3)8-10(4)17-5/h9H,4,6-8H2,1-3,5H3/b12-11-
InChIKeyKFBSDEBXUPFQEH-QXMHVHEDSA-N
MW250.30 g/mol
LogP4.85
Rot. Bonds6

About (4Z)-2-methoxy-4-propan-2-yl-5-(trifluoromethyl)octa-1,4-diene

(4Z)-2-methoxy-4-propan-2-yl-5-(trifluoromethyl)octa-1,4-diene (PubChem CID 146393009) has the molecular formula C13H21F3O and a molecular weight of 250.30 g/mol. Its IUPAC name is (4Z)-2-methoxy-4-propan-2-yl-5-(trifluoromethyl)octa-1,4-diene.

Molecular Properties

Compound Name(4Z)-2-methoxy-4-propan-2-yl-5-(trifluoromethyl)octa-1,4-diene
PubChem CID146393009
Molecular FormulaC13H21F3O
Molecular Weight250.30 g/mol
Exact Mass250.15
IUPAC Name(4Z)-2-methoxy-4-propan-2-yl-5-(trifluoromethyl)octa-1,4-diene
SMILESC=C(C/C(=C(\CCC)C(F)(F)F)C(C)C)OC
InChIInChI=1S/C13H21F3O/c1-6-7-12(13(14,15)16)11(9(2)3)8-10(4)17-5/h9H,4,6-8H2,1-3,5H3/b12-11-
InChIKeyKFBSDEBXUPFQEH-QXMHVHEDSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-methoxy-4-propan-2-yl-5-(trifluoromethyl)octa-1,4-diene?
The IUPAC name of (4Z)-2-methoxy-4-propan-2-yl-5-(trifluoromethyl)octa-1,4-diene (CID 146393009) is (4Z)-2-methoxy-4-propan-2-yl-5-(trifluoromethyl)octa-1,4-diene.
What is the SMILES notation for (4Z)-2-methoxy-4-propan-2-yl-5-(trifluoromethyl)octa-1,4-diene?
The canonical SMILES for (4Z)-2-methoxy-4-propan-2-yl-5-(trifluoromethyl)octa-1,4-diene is C=C(C/C(=C(\CCC)C(F)(F)F)C(C)C)OC.
What is the InChIKey of (4Z)-2-methoxy-4-propan-2-yl-5-(trifluoromethyl)octa-1,4-diene?
The InChIKey is KFBSDEBXUPFQEH-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H21F3O/c1-6-7-12(13(14,15)16)11(9(2)3)8-10(4)17-5/h9H,4,6-8H2,1-3,5H3/b12-11-.
What are the key properties of (4Z)-2-methoxy-4-propan-2-yl-5-(trifluoromethyl)octa-1,4-diene?
(4Z)-2-methoxy-4-propan-2-yl-5-(trifluoromethyl)octa-1,4-diene has a molecular weight of 250.30 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-methoxy-4-propan-2-yl-5-(trifluoromethyl)octa-1,4-diene is sourced from PubChem (CID 146393009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).