3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid

C19H24O5 — CID 175898390

IUPAC3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid
SMILESC#Cc1c(OCCCCC(=O)OC(C)(C)C)ccc(C(=O)O)c1C
InChIInChI=1S/C19H24O5/c1-6-14-13(2)15(18(21)22)10-11-16(14)23-12-8-7-9-17(20)24-19(3,4)5/h1,10-11H,7-9,12H2,2-5H3,(H,21,22)
InChIKeyJHVWUWAPRMOXJY-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.57
Rot. Bonds7

About 3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid

3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid (PubChem CID 175898390) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid.

Molecular Properties

Compound Name3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid
PubChem CID175898390
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid
SMILESC#Cc1c(OCCCCC(=O)OC(C)(C)C)ccc(C(=O)O)c1C
InChIInChI=1S/C19H24O5/c1-6-14-13(2)15(18(21)22)10-11-16(14)23-12-8-7-9-17(20)24-19(3,4)5/h1,10-11H,7-9,12H2,2-5H3,(H,21,22)
InChIKeyJHVWUWAPRMOXJY-UHFFFAOYSA-N
XLogP3.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid
CID 176683313
2-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 87594553
8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid
CID 66815646
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate
CID 134562434
tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate
CID 177270276
tert-butyl oct-7-ynoate
CID 162776482
tert-butyl undec-10-ynoate
CID 134894992
4-but-3-ynoxy-3-methylbenzoic acid
CID 106794680
tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate
CID 170650743
tert-butyl 16-(2-chloro-4-sulfamoylphenoxy)hexadecanoate
CID 170650786
tert-butyl 17-anthracen-1-yloxyheptadecanoate
CID 175358206

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid?
The IUPAC name of 3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid (CID 175898390) is 3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid.
What is the SMILES notation for 3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid?
The canonical SMILES for 3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid is C#Cc1c(OCCCCC(=O)OC(C)(C)C)ccc(C(=O)O)c1C.
What is the InChIKey of 3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid?
The InChIKey is JHVWUWAPRMOXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c1-6-14-13(2)15(18(21)22)10-11-16(14)23-12-8-7-9-17(20)24-19(3,4)5/h1,10-11H,7-9,12H2,2-5H3,(H,21,22).
What are the key properties of 3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid?
3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid has a molecular weight of 332.40 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid is sourced from PubChem (CID 175898390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).