(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne

C9H9F3O — CID 142273583

IUPAC(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne
SMILESC#C/C=C(C)\C=C/COC(F)(F)F
InChIInChI=1S/C9H9F3O/c1-3-5-8(2)6-4-7-13-9(10,11)12/h1,4-6H,7H2,2H3/b6-4-,8-5-
InChIKeyPAMJUZCMKLZYQX-VXWIUBPCSA-N
MW190.16 g/mol
LogP2.66
Rot. Bonds3

About (3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne

(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne (PubChem CID 142273583) has the molecular formula C9H9F3O and a molecular weight of 190.16 g/mol. Its IUPAC name is (3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne.

Molecular Properties

Compound Name(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne
PubChem CID142273583
Molecular FormulaC9H9F3O
Molecular Weight190.16 g/mol
Exact Mass190.06
IUPAC Name(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne
SMILESC#C/C=C(C)\C=C/COC(F)(F)F
InChIInChI=1S/C9H9F3O/c1-3-5-8(2)6-4-7-13-9(10,11)12/h1,4-6H,7H2,2H3/b6-4-,8-5-
InChIKeyPAMJUZCMKLZYQX-VXWIUBPCSA-N
XLogP2.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z,5Z)-7-(1,1-difluoroethoxy)-4-ethylhepta-1,3,5-triene
CID 89381334
1,5-Difluoro-6-methyl-4-prop-2-ynoxyhepta-2,4-diene
CID 123190336
1,3-Difluoro-2-methyl-4-prop-2-ynoxyhepta-1,3,5-triene
CID 123709706
(3Z)-5-methoxy-5-methyl-2-(trifluoromethyl)hexa-1,3-diene
CID 134504362
(3Z)-2-fluoro-5-(prop-2-ynoxymethyl)hexa-1,3,5-triene
CID 137397173
(3Z,5E)-2-methoxy-5-(trifluoromethyl)hepta-1,3,5-triene
CID 138465191
(2Z,4Z)-4,6-dimethyl-1-(2,2,2-trifluoroethoxy)hepta-2,4-diene
CID 138748191
(3Z)-2-(difluoromethoxy)-5-methylhexa-1,3,5-triene
CID 141818130
ethane;(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene
CID 142198153
(3E)-4-[ethoxy(difluoro)methyl]-6-methylhepta-1,3,5-triene
CID 142382018
7-(Difluoromethoxy)-3-methylcyclohepta-1,3,5-triene
CID 142858180
(4Z,6Z)-3-(difluoromethoxy)-5-methylocta-1,4,6-triene
CID 142904545

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne?
The IUPAC name of (3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne (CID 142273583) is (3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne.
What is the SMILES notation for (3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne?
The canonical SMILES for (3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne is C#C/C=C(C)\C=C/COC(F)(F)F.
What is the InChIKey of (3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne?
The InChIKey is PAMJUZCMKLZYQX-VXWIUBPCSA-N. The full InChI is InChI=1S/C9H9F3O/c1-3-5-8(2)6-4-7-13-9(10,11)12/h1,4-6H,7H2,2H3/b6-4-,8-5-.
What are the key properties of (3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne?
(3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne has a molecular weight of 190.16 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4-methyl-7-(trifluoromethoxy)hepta-3,5-dien-1-yne is sourced from PubChem (CID 142273583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).