ethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene

C17H31F3O — CID 143343003

IUPACethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene
SMILESC#CC.C=C(C)CCC.CC.CC/C=C(\C)OC(F)(F)F
InChIInChI=1S/C6H9F3O.C6H12.C3H4.C2H6/c1-3-4-5(2)10-6(7,8)9;1-4-5-6(2)3;1-3-2;1-2/h4H,3H2,1-2H3;2,4-5H2,1,3H3;1H,2H3;1-2H3/b5-4+;;;
InChIKeyUOURMTVXJMLFGP-WVFFXBQBSA-N
MW308.43 g/mol
LogP6.86
Rot. Bonds4

About ethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene

ethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene (PubChem CID 143343003) has the molecular formula C17H31F3O and a molecular weight of 308.43 g/mol. Its IUPAC name is ethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene.

Molecular Properties

Compound Nameethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene
PubChem CID143343003
Molecular FormulaC17H31F3O
Molecular Weight308.43 g/mol
Exact Mass308.23
IUPAC Nameethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene
SMILESC#CC.C=C(C)CCC.CC.CC/C=C(\C)OC(F)(F)F
InChIInChI=1S/C6H9F3O.C6H12.C3H4.C2H6/c1-3-4-5(2)10-6(7,8)9;1-4-5-6(2)3;1-3-2;1-2/h4H,3H2,1-2H3;2,4-5H2,1,3H3;1H,2H3;1-2H3/b5-4+;;;
InChIKeyUOURMTVXJMLFGP-WVFFXBQBSA-N
XLogP6.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.43
LogP ≤ 56.86
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methane;hexakis(2-methylpent-1-ene)
CID 175346690
(E)-2-[(2-methylpropan-2-yl)oxy]pent-2-ene
CID 143560421
sodium;hydride;2-methylpent-1-ene
CID 174251970
methane;2-methylpent-1-ene;bis(prop-1-ene)
CID 159090973
2-(2-methoxypropan-2-yloxy)pent-2-ene
CID 90956610
azane;(Z)-but-2-ene;ethane;(4E)-2-methylhexa-1,4-diene;propane;prop-1-yne
CID 143376681
(Z)-4-(trifluoromethyl)hept-3-ene
CID 174331610
(6E)-2,7-dimethyldeca-1,6-diene
CID 173073155
2-(trifluoromethoxy)but-1-ene
CID 90210903
(2E,4Z)-4-ethyl-2-(trifluoromethoxy)hexa-2,4-diene
CID 144630019
(2Z,4E)-4-(trifluoromethoxy)hepta-2,4-diene
CID 156533724
ethane;(5Z)-5-methylocta-1,5-diene
CID 155705867

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene?
The IUPAC name of ethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene (CID 143343003) is ethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene.
What is the SMILES notation for ethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene?
The canonical SMILES for ethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene is C#CC.C=C(C)CCC.CC.CC/C=C(\C)OC(F)(F)F.
What is the InChIKey of ethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene?
The InChIKey is UOURMTVXJMLFGP-WVFFXBQBSA-N. The full InChI is InChI=1S/C6H9F3O.C6H12.C3H4.C2H6/c1-3-4-5(2)10-6(7,8)9;1-4-5-6(2)3;1-3-2;1-2/h4H,3H2,1-2H3;2,4-5H2,1,3H3;1H,2H3;1-2H3/b5-4+;;;.
What are the key properties of ethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene?
ethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene has a molecular weight of 308.43 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpent-1-ene;prop-1-yne;(E)-2-(trifluoromethoxy)pent-2-ene is sourced from PubChem (CID 143343003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).