methyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate

C14H16O6 — CID 134859376

IUPACmethyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate
SMILESCOCOc1ccc(C#CC(=O)OC)c(OCOC)c1
InChIInChI=1S/C14H16O6/c1-16-9-19-12-6-4-11(5-7-14(15)18-3)13(8-12)20-10-17-2/h4,6,8H,9-10H2,1-3H3
InChIKeyCMNAHWOVJJPDFD-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.18
Rot. Bonds6

About methyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate

methyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate (PubChem CID 134859376) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate
PubChem CID134859376
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namemethyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate
SMILESCOCOc1ccc(C#CC(=O)OC)c(OCOC)c1
InChIInChI=1S/C14H16O6/c1-16-9-19-12-6-4-11(5-7-14(15)18-3)13(8-12)20-10-17-2/h4,6,8H,9-10H2,1-3H3
InChIKeyCMNAHWOVJJPDFD-UHFFFAOYSA-N
XLogP1.18
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate
CID 71524370
methyl 3-[2-(methoxymethoxy)naphthalen-1-yl]prop-2-ynoate
CID 10869343
tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate
CID 102577827
1-[2,4,6-tris(methoxymethoxy)phenyl]ethanone
CID 10935461
2-[2,4-bis(methoxymethoxy)phenyl]ethanol
CID 175027398
[[2,5-bis(methoxymethoxy)phenyl]-methoxymethylidene]chromium;carbon monoxide
CID 14327199
methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate
CID 64534792
1,4-bis(methoxymethoxy)benzene
CID 542643
4-(methoxymethoxy)-2-methylaniline
CID 14883323
ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate
CID 165458923
[2-methoxy-4-(methoxymethoxy)phenyl]boronic acid
CID 10889201
methyl 2,4-bis(methoxymethoxy)-6-methylbenzoate
CID 59467126

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate?
The IUPAC name of methyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate (CID 134859376) is methyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate?
The canonical SMILES for methyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate is COCOc1ccc(C#CC(=O)OC)c(OCOC)c1.
What is the InChIKey of methyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate?
The InChIKey is CMNAHWOVJJPDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-16-9-19-12-6-4-11(5-7-14(15)18-3)13(8-12)20-10-17-2/h4,6,8H,9-10H2,1-3H3.
What are the key properties of methyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate?
methyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate has a molecular weight of 280.28 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,4-bis(methoxymethoxy)phenyl]prop-2-ynoate is sourced from PubChem (CID 134859376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).