1,3,5-trimethyl-2-prop-1-ynylbenzene

C12H14 — CID 13162654

IUPAC1,3,5-trimethyl-2-prop-1-ynylbenzene
SMILESCC#Cc1c(C)cc(C)cc1C
InChIInChI=1S/C12H14/c1-5-6-12-10(3)7-9(2)8-11(12)4/h7-8H,1-4H3
InChIKeyWHWIPGBVNAXTRA-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.98
Rot. Bonds

About 1,3,5-trimethyl-2-prop-1-ynylbenzene

1,3,5-trimethyl-2-prop-1-ynylbenzene (PubChem CID 13162654) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-prop-1-ynylbenzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2-prop-1-ynylbenzene
PubChem CID13162654
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name1,3,5-trimethyl-2-prop-1-ynylbenzene
SMILESCC#Cc1c(C)cc(C)cc1C
InChIInChI=1S/C12H14/c1-5-6-12-10(3)7-9(2)8-11(12)4/h7-8H,1-4H3
InChIKeyWHWIPGBVNAXTRA-UHFFFAOYSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.98
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 1,3,5-trimethyl-2-prop-1-ynylbenzene?
The IUPAC name of 1,3,5-trimethyl-2-prop-1-ynylbenzene (CID 13162654) is 1,3,5-trimethyl-2-prop-1-ynylbenzene.
What is the SMILES notation for 1,3,5-trimethyl-2-prop-1-ynylbenzene?
The canonical SMILES for 1,3,5-trimethyl-2-prop-1-ynylbenzene is CC#Cc1c(C)cc(C)cc1C.
What is the InChIKey of 1,3,5-trimethyl-2-prop-1-ynylbenzene?
The InChIKey is WHWIPGBVNAXTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-5-6-12-10(3)7-9(2)8-11(12)4/h7-8H,1-4H3.
What are the key properties of 1,3,5-trimethyl-2-prop-1-ynylbenzene?
1,3,5-trimethyl-2-prop-1-ynylbenzene has a molecular weight of 158.24 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-prop-1-ynylbenzene is sourced from PubChem (CID 13162654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).