1,3-dimethyl-2-propylbenzene;prop-1-yne

C14H20 — CID 143326143

IUPAC1,3-dimethyl-2-propylbenzene;prop-1-yne
SMILESC#CC.CCCc1c(C)cccc1C
InChIInChI=1S/C11H16.C3H4/c1-4-6-11-9(2)7-5-8-10(11)3;1-3-2/h5,7-8H,4,6H2,1-3H3;1H,2H3
InChIKeyYCEPSLOTMYXJIB-UHFFFAOYSA-N
MW188.31 g/mol
LogP3.90
Rot. Bonds2

About 1,3-dimethyl-2-propylbenzene;prop-1-yne

1,3-dimethyl-2-propylbenzene;prop-1-yne (PubChem CID 143326143) has the molecular formula C14H20 and a molecular weight of 188.31 g/mol. Its IUPAC name is 1,3-dimethyl-2-propylbenzene;prop-1-yne.

Molecular Properties

Compound Name1,3-dimethyl-2-propylbenzene;prop-1-yne
PubChem CID143326143
Molecular FormulaC14H20
Molecular Weight188.31 g/mol
Exact Mass188.16
IUPAC Name1,3-dimethyl-2-propylbenzene;prop-1-yne
SMILESC#CC.CCCc1c(C)cccc1C
InChIInChI=1S/C11H16.C3H4/c1-4-6-11-9(2)7-5-8-10(11)3;1-3-2/h5,7-8H,4,6H2,1-3H3;1H,2H3
InChIKeyYCEPSLOTMYXJIB-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 53.90
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-dimethyl-2-propylbenzene;prop-1-yne?
The IUPAC name of 1,3-dimethyl-2-propylbenzene;prop-1-yne (CID 143326143) is 1,3-dimethyl-2-propylbenzene;prop-1-yne.
What is the SMILES notation for 1,3-dimethyl-2-propylbenzene;prop-1-yne?
The canonical SMILES for 1,3-dimethyl-2-propylbenzene;prop-1-yne is C#CC.CCCc1c(C)cccc1C.
What is the InChIKey of 1,3-dimethyl-2-propylbenzene;prop-1-yne?
The InChIKey is YCEPSLOTMYXJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C3H4/c1-4-6-11-9(2)7-5-8-10(11)3;1-3-2/h5,7-8H,4,6H2,1-3H3;1H,2H3.
What are the key properties of 1,3-dimethyl-2-propylbenzene;prop-1-yne?
1,3-dimethyl-2-propylbenzene;prop-1-yne has a molecular weight of 188.31 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-propylbenzene;prop-1-yne is sourced from PubChem (CID 143326143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).