2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate

C15H18O3 — CID 68845782

IUPAC2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate
SMILESCC(C)COC(=O)c1ccc(C#CCCO)cc1
InChIInChI=1S/C15H18O3/c1-12(2)11-18-15(17)14-8-6-13(7-9-14)5-3-4-10-16/h6-9,12,16H,4,10-11H2,1-2H3
InChIKeyHTOJAVIQZYIIMC-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.23
Rot. Bonds4

About 2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate

2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate (PubChem CID 68845782) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate
PubChem CID68845782
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate
SMILESCC(C)COC(=O)c1ccc(C#CCCO)cc1
InChIInChI=1S/C15H18O3/c1-12(2)11-18-15(17)14-8-6-13(7-9-14)5-3-4-10-16/h6-9,12,16H,4,10-11H2,1-2H3
InChIKeyHTOJAVIQZYIIMC-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
2-methylpropyl 4-aminobenzoate
CID 23616374
cesium 4-(2-methylpropoxycarbonyl)benzoate
CID 175246197
2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate
CID 57381830
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91733690
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate
CID 101210960
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpropanamide
CID 54922436
ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 60816874
tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate
CID 134414296

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate?
The IUPAC name of 2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate (CID 68845782) is 2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate.
What is the SMILES notation for 2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate?
The canonical SMILES for 2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate is CC(C)COC(=O)c1ccc(C#CCCO)cc1.
What is the InChIKey of 2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate?
The InChIKey is HTOJAVIQZYIIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-12(2)11-18-15(17)14-8-6-13(7-9-14)5-3-4-10-16/h6-9,12,16H,4,10-11H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate?
2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate has a molecular weight of 246.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate is sourced from PubChem (CID 68845782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).