1,2,3-trimethyl-5-pent-4-ynylbenzene

C14H18 — CID 91517230

IUPAC1,2,3-trimethyl-5-pent-4-ynylbenzene
SMILESC#CCCCc1cc(C)c(C)c(C)c1
InChIInChI=1S/C14H18/c1-5-6-7-8-14-9-11(2)13(4)12(3)10-14/h1,9-10H,6-8H2,2-4H3
InChIKeyFAWZURMZRFDCOB-UHFFFAOYSA-N
MW186.30 g/mol
LogP3.57
Rot. Bonds3

About 1,2,3-trimethyl-5-pent-4-ynylbenzene

1,2,3-trimethyl-5-pent-4-ynylbenzene (PubChem CID 91517230) has the molecular formula C14H18 and a molecular weight of 186.30 g/mol. Its IUPAC name is 1,2,3-trimethyl-5-pent-4-ynylbenzene.

Molecular Properties

Compound Name1,2,3-trimethyl-5-pent-4-ynylbenzene
PubChem CID91517230
Molecular FormulaC14H18
Molecular Weight186.30 g/mol
Exact Mass186.14
IUPAC Name1,2,3-trimethyl-5-pent-4-ynylbenzene
SMILESC#CCCCc1cc(C)c(C)c(C)c1
InChIInChI=1S/C14H18/c1-5-6-7-8-14-9-11(2)13(4)12(3)10-14/h1,9-10H,6-8H2,2-4H3
InChIKeyFAWZURMZRFDCOB-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 53.57
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 1,2,3-trimethyl-5-pent-4-ynylbenzene?
The IUPAC name of 1,2,3-trimethyl-5-pent-4-ynylbenzene (CID 91517230) is 1,2,3-trimethyl-5-pent-4-ynylbenzene.
What is the SMILES notation for 1,2,3-trimethyl-5-pent-4-ynylbenzene?
The canonical SMILES for 1,2,3-trimethyl-5-pent-4-ynylbenzene is C#CCCCc1cc(C)c(C)c(C)c1.
What is the InChIKey of 1,2,3-trimethyl-5-pent-4-ynylbenzene?
The InChIKey is FAWZURMZRFDCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18/c1-5-6-7-8-14-9-11(2)13(4)12(3)10-14/h1,9-10H,6-8H2,2-4H3.
What are the key properties of 1,2,3-trimethyl-5-pent-4-ynylbenzene?
1,2,3-trimethyl-5-pent-4-ynylbenzene has a molecular weight of 186.30 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-5-pent-4-ynylbenzene is sourced from PubChem (CID 91517230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).