1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene

C17H24 — CID 143318084

IUPAC1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene
SMILESC=C/C(=C\C)c1ccc(C(C)(CC)CC)cc1
InChIInChI=1S/C17H24/c1-6-14(7-2)15-10-12-16(13-11-15)17(5,8-3)9-4/h6-7,10-13H,1,8-9H2,2-5H3/b14-7+
InChIKeyLRINLECATDVUIH-VGOFMYFVSA-N
MW228.38 g/mol
LogP5.35
Rot. Bonds5

About 1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene

1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene (PubChem CID 143318084) has the molecular formula C17H24 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene.

Molecular Properties

Compound Name1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene
PubChem CID143318084
Molecular FormulaC17H24
Molecular Weight228.38 g/mol
Exact Mass228.19
IUPAC Name1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene
SMILESC=C/C(=C\C)c1ccc(C(C)(CC)CC)cc1
InChIInChI=1S/C17H24/c1-6-14(7-2)15-10-12-16(13-11-15)17(5,8-3)9-4/h6-7,10-13H,1,8-9H2,2-5H3/b14-7+
InChIKeyLRINLECATDVUIH-VGOFMYFVSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.38
LogP ≤ 55.35
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

1-chloro-4-[(3Z)-penta-1,3-dien-3-yl]benzene
CID 58174508
4-(3-methylpentan-3-yl)benzenethiol
CID 129033225
1-iodo-4-(3-methylpentan-3-yl)benzene
CID 170407993
1-ethyl-4-(3-methylpentan-3-yl)benzene
CID 154560765
1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene
CID 59194469
1-(2-methylbutan-2-yl)-4-(3-methylhex-5-en-3-yl)benzene
CID 154692080
1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene
CID 145152074
4-[(3E)-penta-1,3-dien-3-yl]benzenesulfinate
CID 144837495
N-(2-methoxyethyl)-4-(3-methylpentan-3-yl)benzamide
CID 70934716
ethane;3-methylpentan-3-ylbenzene
CID 90745317
[4-[4-(3-methylpentan-3-yl)phenyl]phenyl] thiohypofluorite
CID 134256589
N-methyl-6-(2-methylbutan-2-yl)-2-(methylideneamino)-3-penta-1,3-dien-3-ylaniline
CID 123842837

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene?
The IUPAC name of 1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene (CID 143318084) is 1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene.
What is the SMILES notation for 1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene?
The canonical SMILES for 1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene is C=C/C(=C\C)c1ccc(C(C)(CC)CC)cc1.
What is the InChIKey of 1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene?
The InChIKey is LRINLECATDVUIH-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H24/c1-6-14(7-2)15-10-12-16(13-11-15)17(5,8-3)9-4/h6-7,10-13H,1,8-9H2,2-5H3/b14-7+.
What are the key properties of 1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene?
1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene has a molecular weight of 228.38 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene is sourced from PubChem (CID 143318084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).