1,3-dimethyl-5-pent-4-en-2-ynylbenzene

C13H14 — CID 142720789

IUPAC1,3-dimethyl-5-pent-4-en-2-ynylbenzene
SMILESC=CC#CCc1cc(C)cc(C)c1
InChIInChI=1S/C13H14/c1-4-5-6-7-13-9-11(2)8-12(3)10-13/h4,8-10H,1,7H2,2-3H3
InChIKeyDBQSNSRCLGUYDL-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.04
Rot. Bonds1

About 1,3-dimethyl-5-pent-4-en-2-ynylbenzene

1,3-dimethyl-5-pent-4-en-2-ynylbenzene (PubChem CID 142720789) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1,3-dimethyl-5-pent-4-en-2-ynylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-5-pent-4-en-2-ynylbenzene
PubChem CID142720789
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name1,3-dimethyl-5-pent-4-en-2-ynylbenzene
SMILESC=CC#CCc1cc(C)cc(C)c1
InChIInChI=1S/C13H14/c1-4-5-6-7-13-9-11(2)8-12(3)10-13/h4,8-10H,1,7H2,2-3H3
InChIKeyDBQSNSRCLGUYDL-UHFFFAOYSA-N
XLogP3.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.04
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-5-pent-4-en-2-ynylbenzene?
The IUPAC name of 1,3-dimethyl-5-pent-4-en-2-ynylbenzene (CID 142720789) is 1,3-dimethyl-5-pent-4-en-2-ynylbenzene.
What is the SMILES notation for 1,3-dimethyl-5-pent-4-en-2-ynylbenzene?
The canonical SMILES for 1,3-dimethyl-5-pent-4-en-2-ynylbenzene is C=CC#CCc1cc(C)cc(C)c1.
What is the InChIKey of 1,3-dimethyl-5-pent-4-en-2-ynylbenzene?
The InChIKey is DBQSNSRCLGUYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14/c1-4-5-6-7-13-9-11(2)8-12(3)10-13/h4,8-10H,1,7H2,2-3H3.
What are the key properties of 1,3-dimethyl-5-pent-4-en-2-ynylbenzene?
1,3-dimethyl-5-pent-4-en-2-ynylbenzene has a molecular weight of 170.25 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-pent-4-en-2-ynylbenzene is sourced from PubChem (CID 142720789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).