1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene

C13H16O4 — CID 175149276

IUPAC1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene
SMILESCC#COc1c(C)c(OC)cc(OC)c1OC
InChIInChI=1S/C13H16O4/c1-6-7-17-12-9(2)10(14-3)8-11(15-4)13(12)16-5/h8H,1-5H3
InChIKeyCGEHATPPBAUEEP-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.38
Rot. Bonds4

About 1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene

1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene (PubChem CID 175149276) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene.

Molecular Properties

Compound Name1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene
PubChem CID175149276
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene
SMILESCC#COc1c(C)c(OC)cc(OC)c1OC
InChIInChI=1S/C13H16O4/c1-6-7-17-12-9(2)10(14-3)8-11(15-4)13(12)16-5/h8H,1-5H3
InChIKeyCGEHATPPBAUEEP-UHFFFAOYSA-N
XLogP2.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate
CID 145348564
1,2,3-trimethoxy-5-methyl-4-(2,3,4-trimethoxy-6-methylphenyl)benzene
CID 20758550
methane;1,2,3,4-tetramethoxy-5-methylbenzene
CID 157228165
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
methyl 3,4,6-trimethoxy-2-methylbenzoate
CID 14037919
2,3,5,6-tetramethoxyaniline
CID 19093015
3,5-dimethoxy-2,6-dimethylphenol
CID 25145990
(3,5-dimethoxy-4-methylphenyl)-trimethoxysilane
CID 59566599
2,5-dimethoxy-3,4-dimethylphenol
CID 84658444
1-iodo-4,5-dimethoxy-2,3-dimethylbenzene
CID 3257155
1,3-dimethoxy-2,5-dimethylbenzene
CID 524839
(3,4,5-trimethoxy-2-methylphenyl)methanamine
CID 174928616

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene?
The IUPAC name of 1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene (CID 175149276) is 1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene.
What is the SMILES notation for 1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene?
The canonical SMILES for 1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene is CC#COc1c(C)c(OC)cc(OC)c1OC.
What is the InChIKey of 1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene?
The InChIKey is CGEHATPPBAUEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-6-7-17-12-9(2)10(14-3)8-11(15-4)13(12)16-5/h8H,1-5H3.
What are the key properties of 1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene?
1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene has a molecular weight of 236.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trimethoxy-4-methyl-3-prop-1-ynoxybenzene is sourced from PubChem (CID 175149276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).