5-ethyl-1,3-dimethyl-2-prop-1-ynylbenzene

C13H16 — CID 143979469

IUPAC5-ethyl-1,3-dimethyl-2-prop-1-ynylbenzene
SMILESCC#Cc1c(C)cc(CC)cc1C
InChIInChI=1S/C13H16/c1-5-7-13-10(3)8-12(6-2)9-11(13)4/h8-9H,6H2,1-4H3
InChIKeyWQXNUFKXDUJVLF-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.24
Rot. Bonds1

About 5-ethyl-1,3-dimethyl-2-prop-1-ynylbenzene

5-ethyl-1,3-dimethyl-2-prop-1-ynylbenzene (PubChem CID 143979469) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 5-ethyl-1,3-dimethyl-2-prop-1-ynylbenzene.

Molecular Properties

Compound Name5-ethyl-1,3-dimethyl-2-prop-1-ynylbenzene
PubChem CID143979469
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name5-ethyl-1,3-dimethyl-2-prop-1-ynylbenzene
SMILESCC#Cc1c(C)cc(CC)cc1C
InChIInChI=1S/C13H16/c1-5-7-13-10(3)8-12(6-2)9-11(13)4/h8-9H,6H2,1-4H3
InChIKeyWQXNUFKXDUJVLF-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
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 5-ethyl-1,3-dimethyl-2-prop-1-ynylbenzene?
The IUPAC name of 5-ethyl-1,3-dimethyl-2-prop-1-ynylbenzene (CID 143979469) is 5-ethyl-1,3-dimethyl-2-prop-1-ynylbenzene.
What is the SMILES notation for 5-ethyl-1,3-dimethyl-2-prop-1-ynylbenzene?
The canonical SMILES for 5-ethyl-1,3-dimethyl-2-prop-1-ynylbenzene is CC#Cc1c(C)cc(CC)cc1C.
What is the InChIKey of 5-ethyl-1,3-dimethyl-2-prop-1-ynylbenzene?
The InChIKey is WQXNUFKXDUJVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-5-7-13-10(3)8-12(6-2)9-11(13)4/h8-9H,6H2,1-4H3.
What are the key properties of 5-ethyl-1,3-dimethyl-2-prop-1-ynylbenzene?
5-ethyl-1,3-dimethyl-2-prop-1-ynylbenzene has a molecular weight of 172.27 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,3-dimethyl-2-prop-1-ynylbenzene is sourced from PubChem (CID 143979469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).