2-methyl-1-propan-2-yl-4-prop-1-ynylbenzene

C13H16 — CID 59596435

IUPAC2-methyl-1-propan-2-yl-4-prop-1-ynylbenzene
SMILESCC#Cc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C13H16/c1-5-6-12-7-8-13(10(2)3)11(4)9-12/h7-10H,1-4H3
InChIKeyIOMDFAIBMVBLAR-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.49
Rot. Bonds1

About 2-methyl-1-propan-2-yl-4-prop-1-ynylbenzene

2-methyl-1-propan-2-yl-4-prop-1-ynylbenzene (PubChem CID 59596435) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2-methyl-1-propan-2-yl-4-prop-1-ynylbenzene.

Molecular Properties

Compound Name2-methyl-1-propan-2-yl-4-prop-1-ynylbenzene
PubChem CID59596435
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name2-methyl-1-propan-2-yl-4-prop-1-ynylbenzene
SMILESCC#Cc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C13H16/c1-5-6-12-7-8-13(10(2)3)11(4)9-12/h7-10H,1-4H3
InChIKeyIOMDFAIBMVBLAR-UHFFFAOYSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.49
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-methyl-1-propan-2-yl-4-prop-1-ynylbenzene?
The IUPAC name of 2-methyl-1-propan-2-yl-4-prop-1-ynylbenzene (CID 59596435) is 2-methyl-1-propan-2-yl-4-prop-1-ynylbenzene.
What is the SMILES notation for 2-methyl-1-propan-2-yl-4-prop-1-ynylbenzene?
The canonical SMILES for 2-methyl-1-propan-2-yl-4-prop-1-ynylbenzene is CC#Cc1ccc(C(C)C)c(C)c1.
What is the InChIKey of 2-methyl-1-propan-2-yl-4-prop-1-ynylbenzene?
The InChIKey is IOMDFAIBMVBLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-5-6-12-7-8-13(10(2)3)11(4)9-12/h7-10H,1-4H3.
What are the key properties of 2-methyl-1-propan-2-yl-4-prop-1-ynylbenzene?
2-methyl-1-propan-2-yl-4-prop-1-ynylbenzene has a molecular weight of 172.27 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propan-2-yl-4-prop-1-ynylbenzene is sourced from PubChem (CID 59596435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).