tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate

C17H22O3 — CID 134414296

IUPACtert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C#CCCCCO)cc1
InChIInChI=1S/C17H22O3/c1-17(2,3)20-16(19)15-11-9-14(10-12-15)8-6-4-5-7-13-18/h9-12,18H,4-5,7,13H2,1-3H3
InChIKeyNGKZDFXOTPUOOJ-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate

tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate (PubChem CID 134414296) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate
PubChem CID134414296
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nametert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C#CCCCCO)cc1
InChIInChI=1S/C17H22O3/c1-17(2,3)20-16(19)15-11-9-14(10-12-15)8-6-4-5-7-13-18/h9-12,18H,4-5,7,13H2,1-3H3
InChIKeyNGKZDFXOTPUOOJ-UHFFFAOYSA-N
XLogP3.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid
CID 155254954
5-(4-tert-butylphenyl)pent-4-yn-1-ol
CID 22320751
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate
CID 68845782
tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate
CID 116687460
tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate
CID 135261986
6-(4-nitrophenyl)hex-5-yn-1-ol
CID 11218263
tert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate
CID 166561224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate?
The IUPAC name of tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate (CID 134414296) is tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate.
What is the SMILES notation for tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate?
The canonical SMILES for tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate is CC(C)(C)OC(=O)c1ccc(C#CCCCCO)cc1.
What is the InChIKey of tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate?
The InChIKey is NGKZDFXOTPUOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-17(2,3)20-16(19)15-11-9-14(10-12-15)8-6-4-5-7-13-18/h9-12,18H,4-5,7,13H2,1-3H3.
What are the key properties of tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate?
tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate has a molecular weight of 274.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate is sourced from PubChem (CID 134414296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).