1,2,3-trimethyl-4-prop-2-ynylbenzene

C12H14 — CID 91806221

IUPAC1,2,3-trimethyl-4-prop-2-ynylbenzene
SMILESC#CCc1ccc(C)c(C)c1C
InChIInChI=1S/C12H14/c1-5-6-12-8-7-9(2)10(3)11(12)4/h1,7-8H,6H2,2-4H3
InChIKeyXTNHAWZOPMEBGX-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.79
Rot. Bonds1

About 1,2,3-trimethyl-4-prop-2-ynylbenzene

1,2,3-trimethyl-4-prop-2-ynylbenzene (PubChem CID 91806221) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1,2,3-trimethyl-4-prop-2-ynylbenzene.

Molecular Properties

Compound Name1,2,3-trimethyl-4-prop-2-ynylbenzene
PubChem CID91806221
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name1,2,3-trimethyl-4-prop-2-ynylbenzene
SMILESC#CCc1ccc(C)c(C)c1C
InChIInChI=1S/C12H14/c1-5-6-12-8-7-9(2)10(3)11(12)4/h1,7-8H,6H2,2-4H3
InChIKeyXTNHAWZOPMEBGX-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.79
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 1,2,3-trimethyl-4-prop-2-ynylbenzene?
The IUPAC name of 1,2,3-trimethyl-4-prop-2-ynylbenzene (CID 91806221) is 1,2,3-trimethyl-4-prop-2-ynylbenzene.
What is the SMILES notation for 1,2,3-trimethyl-4-prop-2-ynylbenzene?
The canonical SMILES for 1,2,3-trimethyl-4-prop-2-ynylbenzene is C#CCc1ccc(C)c(C)c1C.
What is the InChIKey of 1,2,3-trimethyl-4-prop-2-ynylbenzene?
The InChIKey is XTNHAWZOPMEBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-5-6-12-8-7-9(2)10(3)11(12)4/h1,7-8H,6H2,2-4H3.
What are the key properties of 1,2,3-trimethyl-4-prop-2-ynylbenzene?
1,2,3-trimethyl-4-prop-2-ynylbenzene has a molecular weight of 158.24 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-4-prop-2-ynylbenzene is sourced from PubChem (CID 91806221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).