ethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene

C17H27F — CID 142360129

IUPACethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene
SMILESC=C/C=C(/F)c1ccc(CC)cc1C.CC.CC
InChIInChI=1S/C13H15F.2C2H6/c1-4-6-13(14)12-8-7-11(5-2)9-10(12)3;2*1-2/h4,6-9H,1,5H2,2-3H3;2*1-2H3/b13-6+;;
InChIKeyMCJAZVPHCDJWRL-JNXPPIHMSA-N
MW250.40 g/mol
LogP6.11
Rot. Bonds3

About ethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene

ethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene (PubChem CID 142360129) has the molecular formula C17H27F and a molecular weight of 250.40 g/mol. Its IUPAC name is ethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene.

Molecular Properties

Compound Nameethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene
PubChem CID142360129
Molecular FormulaC17H27F
Molecular Weight250.40 g/mol
Exact Mass250.21
IUPAC Nameethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene
SMILESC=C/C=C(/F)c1ccc(CC)cc1C.CC.CC
InChIInChI=1S/C13H15F.2C2H6/c1-4-6-13(14)12-8-7-11(5-2)9-10(12)3;2*1-2/h4,6-9H,1,5H2,2-3H3;2*1-2H3/b13-6+;;
InChIKeyMCJAZVPHCDJWRL-JNXPPIHMSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.40
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene
CID 170619616
azane;ethane;3-ethenyl-6-methylhepta-1,3,5-triene;4-ethyl-2-methyl-1-[(Z)-pent-2-en-4-yn-2-yl]benzene;molecular hydrogen;propan-2-ol;hydrate
CID 153376205
1,4-diethyl-2-methylbenzene;ethane
CID 158451617
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
ethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol
CID 142019265
1-chloro-4-ethyl-2-methylbenzene;ethane
CID 142121320
4-ethyl-N-formyl-2-methyl-N-propylbenzamide
CID 143638016
1-[1-(4-ethylphenyl)ethenyl]-2,4-dimethylbenzene
CID 123269031
acetylene;1,4-diethyl-2-methylbenzene;ethane
CID 143147503
acetaldehyde;4-ethyl-2-methylphenol
CID 143589394
2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene
CID 168947702
ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene
CID 144940147

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene?
The IUPAC name of ethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene (CID 142360129) is ethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene.
What is the SMILES notation for ethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene?
The canonical SMILES for ethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene is C=C/C=C(/F)c1ccc(CC)cc1C.CC.CC.
What is the InChIKey of ethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene?
The InChIKey is MCJAZVPHCDJWRL-JNXPPIHMSA-N. The full InChI is InChI=1S/C13H15F.2C2H6/c1-4-6-13(14)12-8-7-11(5-2)9-10(12)3;2*1-2/h4,6-9H,1,5H2,2-3H3;2*1-2H3/b13-6+;;.
What are the key properties of ethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene?
ethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene has a molecular weight of 250.40 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene is sourced from PubChem (CID 142360129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).