butan-2-yl 4-hexoxybenzoate

C17H26O3 — CID 82186259

IUPACbutan-2-yl 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)OC(C)CC)cc1
InChIInChI=1S/C17H26O3/c1-4-6-7-8-13-19-16-11-9-15(10-12-16)17(18)20-14(3)5-2/h9-12,14H,4-8,13H2,1-3H3
InChIKeyYCYPOJGYPFKVDB-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.60
Rot. Bonds9

About butan-2-yl 4-hexoxybenzoate

butan-2-yl 4-hexoxybenzoate (PubChem CID 82186259) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is butan-2-yl 4-hexoxybenzoate.

Molecular Properties

Compound Namebutan-2-yl 4-hexoxybenzoate
PubChem CID82186259
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namebutan-2-yl 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)OC(C)CC)cc1
InChIInChI=1S/C17H26O3/c1-4-6-7-8-13-19-16-11-9-15(10-12-16)17(18)20-14(3)5-2/h9-12,14H,4-8,13H2,1-3H3
InChIKeyYCYPOJGYPFKVDB-UHFFFAOYSA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 4-pentoxybenzoate
CID 82186273
bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate
CID 101210044
butan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate
CID 101111943
[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101077333
[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate
CID 15065662
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-hexoxybenzoate?
The IUPAC name of butan-2-yl 4-hexoxybenzoate (CID 82186259) is butan-2-yl 4-hexoxybenzoate.
What is the SMILES notation for butan-2-yl 4-hexoxybenzoate?
The canonical SMILES for butan-2-yl 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)OC(C)CC)cc1.
What is the InChIKey of butan-2-yl 4-hexoxybenzoate?
The InChIKey is YCYPOJGYPFKVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-6-7-8-13-19-16-11-9-15(10-12-16)17(18)20-14(3)5-2/h9-12,14H,4-8,13H2,1-3H3.
What are the key properties of butan-2-yl 4-hexoxybenzoate?
butan-2-yl 4-hexoxybenzoate has a molecular weight of 278.39 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-hexoxybenzoate is sourced from PubChem (CID 82186259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).