methyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate

C13H15F3O2 — CID 91436625

IUPACmethyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate
SMILESC=C(C=CC=C(C)CC(F)(F)F)C=CC(=O)OC
InChIInChI=1S/C13H15F3O2/c1-10(7-8-12(17)18-3)5-4-6-11(2)9-13(14,15)16/h4-8H,1,9H2,2-3H3
InChIKeyBKSJJUNNEKCDOT-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.73
Rot. Bonds5

About methyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate

methyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate (PubChem CID 91436625) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate.

Molecular Properties

Compound Namemethyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate
PubChem CID91436625
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Namemethyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate
SMILESC=C(C=CC=C(C)CC(F)(F)F)C=CC(=O)OC
InChIInChI=1S/C13H15F3O2/c1-10(7-8-12(17)18-3)5-4-6-11(2)9-13(14,15)16/h4-8H,1,9H2,2-3H3
InChIKeyBKSJJUNNEKCDOT-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 15104041
Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate
CID 71411375
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate
CID 25246190
methyl (E)-4-fluoropent-2-enoate
CID 10534695
methyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate
CID 11138945
methyl (E)-4-fluoro-3-methylpent-2-enoate
CID 23234155
methyl (Z)-4-fluoro-3-methylpent-2-enoate
CID 23234156
ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate
CID 135007861
ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate
CID 135056698
(E)-3-(Trifluoromethyl)-2,5-hexadienoic acid ethyl ester
CID 11275789
Methyl (2E,4E)-2,4-heptadienoate
CID 5370266
(2E,4E)-4-Methyl-2,4-hexadienoic acid ethyl ester
CID 11275128

Frequently Asked Questions

What is the IUPAC name of methyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate?
The IUPAC name of methyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate (CID 91436625) is methyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate.
What is the SMILES notation for methyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate?
The canonical SMILES for methyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate is C=C(C=CC=C(C)CC(F)(F)F)C=CC(=O)OC.
What is the InChIKey of methyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate?
The InChIKey is BKSJJUNNEKCDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-10(7-8-12(17)18-3)5-4-6-11(2)9-13(14,15)16/h4-8H,1,9H2,2-3H3.
What are the key properties of methyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate?
methyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate has a molecular weight of 260.25 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate is sourced from PubChem (CID 91436625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).