1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene

C17H16 — CID 142816570

IUPAC1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene
SMILESC#C/C(C#Cc1ccc(C)cc1)=C\C=C(C)C
InChIInChI=1S/C17H16/c1-5-16(9-6-14(2)3)12-13-17-10-7-15(4)8-11-17/h1,6-11H,2-4H3/b16-9+
InChIKeyXTGMYTUIEZWTDP-CXUHLZMHSA-N
MW220.31 g/mol
LogP3.87
Rot. Bonds1

About 1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene

1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene (PubChem CID 142816570) has the molecular formula C17H16 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene
PubChem CID142816570
Molecular FormulaC17H16
Molecular Weight220.31 g/mol
Exact Mass220.13
IUPAC Name1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene
SMILESC#C/C(C#Cc1ccc(C)cc1)=C\C=C(C)C
InChIInChI=1S/C17H16/c1-5-16(9-6-14(2)3)12-13-17-10-7-15(4)8-11-17/h1,6-11H,2-4H3/b16-9+
InChIKeyXTGMYTUIEZWTDP-CXUHLZMHSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene?
The IUPAC name of 1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene (CID 142816570) is 1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene.
What is the SMILES notation for 1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene?
The canonical SMILES for 1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene is C#C/C(C#Cc1ccc(C)cc1)=C\C=C(C)C.
What is the InChIKey of 1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene?
The InChIKey is XTGMYTUIEZWTDP-CXUHLZMHSA-N. The full InChI is InChI=1S/C17H16/c1-5-16(9-6-14(2)3)12-13-17-10-7-15(4)8-11-17/h1,6-11H,2-4H3/b16-9+.
What are the key properties of 1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene?
1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene has a molecular weight of 220.31 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-ethynyl-6-methylhepta-3,5-dien-1-ynyl]-4-methylbenzene is sourced from PubChem (CID 142816570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).