1,2-dimethoxy-4-pent-3-ynylbenzene

C13H16O2 — CID 54333126

IUPAC1,2-dimethoxy-4-pent-3-ynylbenzene
SMILESCC#CCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16O2/c1-4-5-6-7-11-8-9-12(14-2)13(10-11)15-3/h8-10H,6-7H2,1-3H3
InChIKeyMKFRUAHQGXZPHI-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.66
Rot. Bonds4

About 1,2-dimethoxy-4-pent-3-ynylbenzene

1,2-dimethoxy-4-pent-3-ynylbenzene (PubChem CID 54333126) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1,2-dimethoxy-4-pent-3-ynylbenzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-pent-3-ynylbenzene
PubChem CID54333126
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1,2-dimethoxy-4-pent-3-ynylbenzene
SMILESCC#CCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16O2/c1-4-5-6-7-11-8-9-12(14-2)13(10-11)15-3/h8-10H,6-7H2,1-3H3
InChIKeyMKFRUAHQGXZPHI-UHFFFAOYSA-N
XLogP2.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-[5-(3,4-dimethoxyphenyl)pent-2-ynoxy]pent-3-ynyl]-1,2-dimethoxybenzene
CID 139884870
1-(3,4-dimethoxyphenyl)-N-methylhept-5-yn-2-amine
CID 104804912
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
3-(3,4-dimethoxyphenyl)-N-ethoxypropanenitrilium
CID 153340180
4-[2-[2-(3,4-dimethoxyphenyl)ethyldiselanyl]ethyl]-1,2-dimethoxybenzene
CID 13133800
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
1-(3,4-dimethoxyphenyl)hexane-3,4-diol
CID 83928894
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
bis[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 5715
4-(4-iodobutyl)-1,2-dimethoxybenzene
CID 86035361
2-(3,4-dimethoxyphenyl)ethylhydrazine
CID 18070259
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-pent-3-ynylbenzene?
The IUPAC name of 1,2-dimethoxy-4-pent-3-ynylbenzene (CID 54333126) is 1,2-dimethoxy-4-pent-3-ynylbenzene.
What is the SMILES notation for 1,2-dimethoxy-4-pent-3-ynylbenzene?
The canonical SMILES for 1,2-dimethoxy-4-pent-3-ynylbenzene is CC#CCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1,2-dimethoxy-4-pent-3-ynylbenzene?
The InChIKey is MKFRUAHQGXZPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-5-6-7-11-8-9-12(14-2)13(10-11)15-3/h8-10H,6-7H2,1-3H3.
What are the key properties of 1,2-dimethoxy-4-pent-3-ynylbenzene?
1,2-dimethoxy-4-pent-3-ynylbenzene has a molecular weight of 204.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-pent-3-ynylbenzene is sourced from PubChem (CID 54333126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).