bis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate

C18H14O6 — CID 129036155

IUPACbis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate
SMILESC#CCOC(=O)c1cc(C(=O)OCC#C)cc(C(O)OCC#C)c1
InChIInChI=1S/C18H14O6/c1-4-7-22-16(19)13-10-14(17(20)23-8-5-2)12-15(11-13)18(21)24-9-6-3/h1-3,10-12,16,19H,7-9H2
InChIKeyGPZPSHFSOMHIFK-UHFFFAOYSA-N
MW326.30 g/mol
LogP0.91
Rot. Bonds7

About bis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate

bis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate (PubChem CID 129036155) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is bis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate
PubChem CID129036155
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Namebis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate
SMILESC#CCOC(=O)c1cc(C(=O)OCC#C)cc(C(O)OCC#C)c1
InChIInChI=1S/C18H14O6/c1-4-7-22-16(19)13-10-14(17(20)23-8-5-2)12-15(11-13)18(21)24-9-6-3/h1-3,10-12,16,19H,7-9H2
InChIKeyGPZPSHFSOMHIFK-UHFFFAOYSA-N
XLogP0.91
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
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

prop-2-ynyl 3,4,5-trifluorobenzoate
CID 59301763
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842
[2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate
CID 137433242
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
prop-2-ynyl 3-(bromomethyl)benzoate
CID 82534112
prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82534103
prop-2-ynyl pyrimidine-2-carboxylate
CID 15748930
prop-2-ynyl 3-(ethylamino)benzoate
CID 82534182
bis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate
CID 42605053
prop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate
CID 82534264
prop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate
CID 82534092
prop-2-ynyl 2-chloro-4,5-difluorobenzoate
CID 86639398

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate?
The IUPAC name of bis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate (CID 129036155) is bis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate?
The canonical SMILES for bis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate is C#CCOC(=O)c1cc(C(=O)OCC#C)cc(C(O)OCC#C)c1.
What is the InChIKey of bis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate?
The InChIKey is GPZPSHFSOMHIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c1-4-7-22-16(19)13-10-14(17(20)23-8-5-2)12-15(11-13)18(21)24-9-6-3/h1-3,10-12,16,19H,7-9H2.
What are the key properties of bis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate?
bis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate has a molecular weight of 326.30 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 129036155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).