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

C13H16 — CID 134966774

IUPAC1,3-dimethyl-5-pent-4-ynylbenzene
SMILESC#CCCCc1cc(C)cc(C)c1
InChIInChI=1S/C13H16/c1-4-5-6-7-13-9-11(2)8-12(3)10-13/h1,8-10H,5-7H2,2-3H3
InChIKeyFJBDAVHYOUXSTI-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.26
Rot. Bonds3

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

1,3-dimethyl-5-pent-4-ynylbenzene (PubChem CID 134966774) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1,3-dimethyl-5-pent-4-ynylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-5-pent-4-ynylbenzene
PubChem CID134966774
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name1,3-dimethyl-5-pent-4-ynylbenzene
SMILESC#CCCCc1cc(C)cc(C)c1
InChIInChI=1S/C13H16/c1-4-5-6-7-13-9-11(2)8-12(3)10-13/h1,8-10H,5-7H2,2-3H3
InChIKeyFJBDAVHYOUXSTI-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ynylbenzene?
The IUPAC name of 1,3-dimethyl-5-pent-4-ynylbenzene (CID 134966774) is 1,3-dimethyl-5-pent-4-ynylbenzene.
What is the SMILES notation for 1,3-dimethyl-5-pent-4-ynylbenzene?
The canonical SMILES for 1,3-dimethyl-5-pent-4-ynylbenzene is C#CCCCc1cc(C)cc(C)c1.
What is the InChIKey of 1,3-dimethyl-5-pent-4-ynylbenzene?
The InChIKey is FJBDAVHYOUXSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-4-5-6-7-13-9-11(2)8-12(3)10-13/h1,8-10H,5-7H2,2-3H3.
What are the key properties of 1,3-dimethyl-5-pent-4-ynylbenzene?
1,3-dimethyl-5-pent-4-ynylbenzene has a molecular weight of 172.27 g/mol, XLogP of 3.26, 3 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-ynylbenzene is sourced from PubChem (CID 134966774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).