methyl 4-octa-1,3,5,7-tetraynoxybenzoate

C16H8O3 — CID 58627149

IUPACmethyl 4-octa-1,3,5,7-tetraynoxybenzoate
SMILESC#CC#CC#CC#COc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H8O3/c1-3-4-5-6-7-8-13-19-15-11-9-14(10-12-15)16(17)18-2/h1,9-12H,2H3
InChIKeyLYVJVHRNCJTQAK-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.45
Rot. Bonds2

About methyl 4-octa-1,3,5,7-tetraynoxybenzoate

methyl 4-octa-1,3,5,7-tetraynoxybenzoate (PubChem CID 58627149) has the molecular formula C16H8O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 4-octa-1,3,5,7-tetraynoxybenzoate.

Molecular Properties

Compound Namemethyl 4-octa-1,3,5,7-tetraynoxybenzoate
PubChem CID58627149
Molecular FormulaC16H8O3
Molecular Weight248.24 g/mol
Exact Mass248.05
IUPAC Namemethyl 4-octa-1,3,5,7-tetraynoxybenzoate
SMILESC#CC#CC#CC#COc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H8O3/c1-3-4-5-6-7-8-13-19-15-11-9-14(10-12-15)16(17)18-2/h1,9-12H,2H3
InChIKeyLYVJVHRNCJTQAK-UHFFFAOYSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate
CID 59046859
methyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate
CID 118490166
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-cyanatobenzoate
CID 54315897
methyl 4-ethynylbenzoate
CID 640163
methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate
CID 14022563
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-methoxycarbonyloxybenzoate
CID 584598
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
(4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate
CID 23533103

Frequently Asked Questions

What is the IUPAC name of methyl 4-octa-1,3,5,7-tetraynoxybenzoate?
The IUPAC name of methyl 4-octa-1,3,5,7-tetraynoxybenzoate (CID 58627149) is methyl 4-octa-1,3,5,7-tetraynoxybenzoate.
What is the SMILES notation for methyl 4-octa-1,3,5,7-tetraynoxybenzoate?
The canonical SMILES for methyl 4-octa-1,3,5,7-tetraynoxybenzoate is C#CC#CC#CC#COc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-octa-1,3,5,7-tetraynoxybenzoate?
The InChIKey is LYVJVHRNCJTQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8O3/c1-3-4-5-6-7-8-13-19-15-11-9-14(10-12-15)16(17)18-2/h1,9-12H,2H3.
What are the key properties of methyl 4-octa-1,3,5,7-tetraynoxybenzoate?
methyl 4-octa-1,3,5,7-tetraynoxybenzoate has a molecular weight of 248.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-octa-1,3,5,7-tetraynoxybenzoate is sourced from PubChem (CID 58627149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).