1-ethenyl-3-ethynyl-2-[(Z)-4-methylpent-2-en-3-yl]benzene

C16H18 — CID 176947094

IUPAC1-ethenyl-3-ethynyl-2-[(Z)-4-methylpent-2-en-3-yl]benzene
SMILESC#Cc1cccc(C=C)c1/C(=C\C)C(C)C
InChIInChI=1S/C16H18/c1-6-13-10-9-11-14(7-2)16(13)15(8-3)12(4)5/h1,7-12H,2H2,3-5H3/b15-8-
InChIKeySKTWQAHAWPTUMC-NVNXTCNLSA-N
MW210.32 g/mol
LogP4.37
Rot. Bonds3

About 1-ethenyl-3-ethynyl-2-[(Z)-4-methylpent-2-en-3-yl]benzene

1-ethenyl-3-ethynyl-2-[(Z)-4-methylpent-2-en-3-yl]benzene (PubChem CID 176947094) has the molecular formula C16H18 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-ethenyl-3-ethynyl-2-[(Z)-4-methylpent-2-en-3-yl]benzene.

Molecular Properties

Compound Name1-ethenyl-3-ethynyl-2-[(Z)-4-methylpent-2-en-3-yl]benzene
PubChem CID176947094
Molecular FormulaC16H18
Molecular Weight210.32 g/mol
Exact Mass210.14
IUPAC Name1-ethenyl-3-ethynyl-2-[(Z)-4-methylpent-2-en-3-yl]benzene
SMILESC#Cc1cccc(C=C)c1/C(=C\C)C(C)C
InChIInChI=1S/C16H18/c1-6-13-10-9-11-14(7-2)16(13)15(8-3)12(4)5/h1,7-12H,2H2,3-5H3/b15-8-
InChIKeySKTWQAHAWPTUMC-NVNXTCNLSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 54.37
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 1-ethenyl-3-ethynyl-2-[(Z)-4-methylpent-2-en-3-yl]benzene?
The IUPAC name of 1-ethenyl-3-ethynyl-2-[(Z)-4-methylpent-2-en-3-yl]benzene (CID 176947094) is 1-ethenyl-3-ethynyl-2-[(Z)-4-methylpent-2-en-3-yl]benzene.
What is the SMILES notation for 1-ethenyl-3-ethynyl-2-[(Z)-4-methylpent-2-en-3-yl]benzene?
The canonical SMILES for 1-ethenyl-3-ethynyl-2-[(Z)-4-methylpent-2-en-3-yl]benzene is C#Cc1cccc(C=C)c1/C(=C\C)C(C)C.
What is the InChIKey of 1-ethenyl-3-ethynyl-2-[(Z)-4-methylpent-2-en-3-yl]benzene?
The InChIKey is SKTWQAHAWPTUMC-NVNXTCNLSA-N. The full InChI is InChI=1S/C16H18/c1-6-13-10-9-11-14(7-2)16(13)15(8-3)12(4)5/h1,7-12H,2H2,3-5H3/b15-8-.
What are the key properties of 1-ethenyl-3-ethynyl-2-[(Z)-4-methylpent-2-en-3-yl]benzene?
1-ethenyl-3-ethynyl-2-[(Z)-4-methylpent-2-en-3-yl]benzene has a molecular weight of 210.32 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-ethynyl-2-[(Z)-4-methylpent-2-en-3-yl]benzene is sourced from PubChem (CID 176947094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).