tert-butyl 4-(3-butoxycyclobutyl)oxybenzoate

C19H28O4 — CID 177123138

IUPACtert-butyl 4-(3-butoxycyclobutyl)oxybenzoate
SMILESCCCCOC1CC(Oc2ccc(C(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C19H28O4/c1-5-6-11-21-16-12-17(13-16)22-15-9-7-14(8-10-15)18(20)23-19(2,3)4/h7-10,16-17H,5-6,11-13H2,1-4H3
InChIKeyLMTDTVBQNFRKED-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.37
Rot. Bonds7

About tert-butyl 4-(3-butoxycyclobutyl)oxybenzoate

tert-butyl 4-(3-butoxycyclobutyl)oxybenzoate (PubChem CID 177123138) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl 4-(3-butoxycyclobutyl)oxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-(3-butoxycyclobutyl)oxybenzoate
PubChem CID177123138
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Nametert-butyl 4-(3-butoxycyclobutyl)oxybenzoate
SMILESCCCCOC1CC(Oc2ccc(C(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C19H28O4/c1-5-6-11-21-16-12-17(13-16)22-15-9-7-14(8-10-15)18(20)23-19(2,3)4/h7-10,16-17H,5-6,11-13H2,1-4H3
InChIKeyLMTDTVBQNFRKED-UHFFFAOYSA-N
XLogP4.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
(2R,4R)-4-(4-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006996
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
1-(4-cyclopropyloxyphenyl)nonan-1-one
CID 115812846
5-butoxy-2-(3-butoxycyclobutyl)oxypyrimidine
CID 90066536
butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate
CID 25358013
tributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide
CID 67008108
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate
CID 53392914
(2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid
CID 67826011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-butoxycyclobutyl)oxybenzoate?
The IUPAC name of tert-butyl 4-(3-butoxycyclobutyl)oxybenzoate (CID 177123138) is tert-butyl 4-(3-butoxycyclobutyl)oxybenzoate.
What is the SMILES notation for tert-butyl 4-(3-butoxycyclobutyl)oxybenzoate?
The canonical SMILES for tert-butyl 4-(3-butoxycyclobutyl)oxybenzoate is CCCCOC1CC(Oc2ccc(C(=O)OC(C)(C)C)cc2)C1.
What is the InChIKey of tert-butyl 4-(3-butoxycyclobutyl)oxybenzoate?
The InChIKey is LMTDTVBQNFRKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-6-11-21-16-12-17(13-16)22-15-9-7-14(8-10-15)18(20)23-19(2,3)4/h7-10,16-17H,5-6,11-13H2,1-4H3.
What are the key properties of tert-butyl 4-(3-butoxycyclobutyl)oxybenzoate?
tert-butyl 4-(3-butoxycyclobutyl)oxybenzoate has a molecular weight of 320.43 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-butoxycyclobutyl)oxybenzoate is sourced from PubChem (CID 177123138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).