1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene

C18H24 — CID 144613405

IUPAC1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene
SMILESC=C/C(C)=C(\C=C/C)c1cccc(C)c1CCC
InChIInChI=1S/C18H24/c1-6-10-16(14(4)8-3)18-13-9-12-15(5)17(18)11-7-2/h6,8-10,12-13H,3,7,11H2,1-2,4-5H3/b10-6-,16-14+
InChIKeyKBQKYDYTLVYHTG-XBOBXKGBSA-N
MW240.39 g/mol
LogP5.48
Rot. Bonds5

About 1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene

1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene (PubChem CID 144613405) has the molecular formula C18H24 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene.

Molecular Properties

Compound Name1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene
PubChem CID144613405
Molecular FormulaC18H24
Molecular Weight240.39 g/mol
Exact Mass240.19
IUPAC Name1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene
SMILESC=C/C(C)=C(\C=C/C)c1cccc(C)c1CCC
InChIInChI=1S/C18H24/c1-6-10-16(14(4)8-3)18-13-9-12-15(5)17(18)11-7-2/h6,8-10,12-13H,3,7,11H2,1-2,4-5H3/b10-6-,16-14+
InChIKeyKBQKYDYTLVYHTG-XBOBXKGBSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.39
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene?
The IUPAC name of 1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene (CID 144613405) is 1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene.
What is the SMILES notation for 1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene?
The canonical SMILES for 1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene is C=C/C(C)=C(\C=C/C)c1cccc(C)c1CCC.
What is the InChIKey of 1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene?
The InChIKey is KBQKYDYTLVYHTG-XBOBXKGBSA-N. The full InChI is InChI=1S/C18H24/c1-6-10-16(14(4)8-3)18-13-9-12-15(5)17(18)11-7-2/h6,8-10,12-13H,3,7,11H2,1-2,4-5H3/b10-6-,16-14+.
What are the key properties of 1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene?
1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene has a molecular weight of 240.39 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]-2-propylbenzene is sourced from PubChem (CID 144613405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).