2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene

C12H12 — CID 153376187

IUPAC2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene
SMILESC#Cc1cc(C)ccc1/C=C\C
InChIInChI=1S/C12H12/c1-4-6-12-8-7-10(3)9-11(12)5-2/h2,4,6-9H,1,3H3/b6-4-
InChIKeyVDUOFVXXRLTCLI-XQRVVYSFSA-N
MW156.23 g/mol
LogP3.01
Rot. Bonds1

About 2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene

2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene (PubChem CID 153376187) has the molecular formula C12H12 and a molecular weight of 156.23 g/mol. Its IUPAC name is 2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene.

Molecular Properties

Compound Name2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene
PubChem CID153376187
Molecular FormulaC12H12
Molecular Weight156.23 g/mol
Exact Mass156.09
IUPAC Name2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene
SMILESC#Cc1cc(C)ccc1/C=C\C
InChIInChI=1S/C12H12/c1-4-6-12-8-7-10(3)9-11(12)5-2/h2,4,6-9H,1,3H3/b6-4-
InChIKeyVDUOFVXXRLTCLI-XQRVVYSFSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 53.01
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 2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene?
The IUPAC name of 2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene (CID 153376187) is 2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene.
What is the SMILES notation for 2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene?
The canonical SMILES for 2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene is C#Cc1cc(C)ccc1/C=C\C.
What is the InChIKey of 2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene?
The InChIKey is VDUOFVXXRLTCLI-XQRVVYSFSA-N. The full InChI is InChI=1S/C12H12/c1-4-6-12-8-7-10(3)9-11(12)5-2/h2,4,6-9H,1,3H3/b6-4-.
What are the key properties of 2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene?
2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene has a molecular weight of 156.23 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene is sourced from PubChem (CID 153376187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).