methyl 3,5-bis(prop-2-ynoxy)benzoate

C14H12O4 — CID 3566176

IUPACmethyl 3,5-bis(prop-2-ynoxy)benzoate
SMILESC#CCOc1cc(OCC#C)cc(C(=O)OC)c1
InChIInChI=1S/C14H12O4/c1-4-6-17-12-8-11(14(15)16-3)9-13(10-12)18-7-5-2/h1-2,8-10H,6-7H2,3H3
InChIKeyLTVUCTGIMYZCJU-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.50
Rot. Bonds5

About methyl 3,5-bis(prop-2-ynoxy)benzoate

methyl 3,5-bis(prop-2-ynoxy)benzoate (PubChem CID 3566176) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl 3,5-bis(prop-2-ynoxy)benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis(prop-2-ynoxy)benzoate
PubChem CID3566176
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Namemethyl 3,5-bis(prop-2-ynoxy)benzoate
SMILESC#CCOc1cc(OCC#C)cc(C(=O)OC)c1
InChIInChI=1S/C14H12O4/c1-4-6-17-12-8-11(14(15)16-3)9-13(10-12)18-7-5-2/h1-2,8-10H,6-7H2,3H3
InChIKeyLTVUCTGIMYZCJU-UHFFFAOYSA-N
XLogP1.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.50
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-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate
CID 138976530
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
methyl 2-hydroxy-5-prop-2-ynoxybenzoate
CID 10081702
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
3-hydroxy-5-prop-2-ynoxybenzoic acid
CID 126554349
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-(10-bromodecoxy)-5-ethynylbenzoate
CID 163408100
methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate
CID 156508031

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis(prop-2-ynoxy)benzoate?
The IUPAC name of methyl 3,5-bis(prop-2-ynoxy)benzoate (CID 3566176) is methyl 3,5-bis(prop-2-ynoxy)benzoate.
What is the SMILES notation for methyl 3,5-bis(prop-2-ynoxy)benzoate?
The canonical SMILES for methyl 3,5-bis(prop-2-ynoxy)benzoate is C#CCOc1cc(OCC#C)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3,5-bis(prop-2-ynoxy)benzoate?
The InChIKey is LTVUCTGIMYZCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-4-6-17-12-8-11(14(15)16-3)9-13(10-12)18-7-5-2/h1-2,8-10H,6-7H2,3H3.
What are the key properties of methyl 3,5-bis(prop-2-ynoxy)benzoate?
methyl 3,5-bis(prop-2-ynoxy)benzoate has a molecular weight of 244.25 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis(prop-2-ynoxy)benzoate is sourced from PubChem (CID 3566176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).