(1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne

C16H19F3 — CID 138480478

IUPAC(1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne
SMILESC/C=C(CCC)/C1=C/C(C)=C(/C(F)(F)F)CC#CC1
InChIInChI=1S/C16H19F3/c1-4-8-13(5-2)14-9-6-7-10-15(12(3)11-14)16(17,18)19/h5,11H,4,8-10H2,1-3H3/b13-5+,14-11+,15-12+
InChIKeyGXGXFBKHDRRTIV-AXCJDZFESA-N
MW268.32 g/mol
LogP5.34
Rot. Bonds3

About (1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne

(1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne (PubChem CID 138480478) has the molecular formula C16H19F3 and a molecular weight of 268.32 g/mol. Its IUPAC name is (1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne.

Molecular Properties

Compound Name(1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne
PubChem CID138480478
Molecular FormulaC16H19F3
Molecular Weight268.32 g/mol
Exact Mass268.14
IUPAC Name(1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne
SMILESC/C=C(CCC)/C1=C/C(C)=C(/C(F)(F)F)CC#CC1
InChIInChI=1S/C16H19F3/c1-4-8-13(5-2)14-9-6-7-10-15(12(3)11-14)16(17,18)19/h5,11H,4,8-10H2,1-3H3/b13-5+,14-11+,15-12+
InChIKeyGXGXFBKHDRRTIV-AXCJDZFESA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.32
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne?
The IUPAC name of (1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne (CID 138480478) is (1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne.
What is the SMILES notation for (1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne?
The canonical SMILES for (1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne is C/C=C(CCC)/C1=C/C(C)=C(/C(F)(F)F)CC#CC1.
What is the InChIKey of (1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne?
The InChIKey is GXGXFBKHDRRTIV-AXCJDZFESA-N. The full InChI is InChI=1S/C16H19F3/c1-4-8-13(5-2)14-9-6-7-10-15(12(3)11-14)16(17,18)19/h5,11H,4,8-10H2,1-3H3/b13-5+,14-11+,15-12+.
What are the key properties of (1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne?
(1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne has a molecular weight of 268.32 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-[(E)-hex-2-en-3-yl]-2-methyl-1-(trifluoromethyl)cycloocta-1,3-dien-6-yne is sourced from PubChem (CID 138480478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).