2-methylbutyl 4-(4-decoxyphenyl)benzoate

C28H40O3 — CID 86030946

IUPAC2-methylbutyl 4-(4-decoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)OCC(C)CC)cc2)cc1
InChIInChI=1S/C28H40O3/c1-4-6-7-8-9-10-11-12-21-30-27-19-17-25(18-20-27)24-13-15-26(16-14-24)28(29)31-22-23(3)5-2/h13-20,23H,4-12,21-22H2,1-3H3
InChIKeySLHVVSCKZLATTH-UHFFFAOYSA-N
MW424.63 g/mol
LogP8.08
Rot. Bonds15

About 2-methylbutyl 4-(4-decoxyphenyl)benzoate

2-methylbutyl 4-(4-decoxyphenyl)benzoate (PubChem CID 86030946) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is 2-methylbutyl 4-(4-decoxyphenyl)benzoate.

Molecular Properties

Compound Name2-methylbutyl 4-(4-decoxyphenyl)benzoate
PubChem CID86030946
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name2-methylbutyl 4-(4-decoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)OCC(C)CC)cc2)cc1
InChIInChI=1S/C28H40O3/c1-4-6-7-8-9-10-11-12-21-30-27-19-17-25(18-20-27)24-13-15-26(16-14-24)28(29)31-22-23(3)5-2/h13-20,23H,4-12,21-22H2,1-3H3
InChIKeySLHVVSCKZLATTH-UHFFFAOYSA-N
XLogP8.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 58.08
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

2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102437385
2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 20667892
[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate
CID 19863196
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
[4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate
CID 70427307
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
[4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 67893826

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-(4-decoxyphenyl)benzoate?
The IUPAC name of 2-methylbutyl 4-(4-decoxyphenyl)benzoate (CID 86030946) is 2-methylbutyl 4-(4-decoxyphenyl)benzoate.
What is the SMILES notation for 2-methylbutyl 4-(4-decoxyphenyl)benzoate?
The canonical SMILES for 2-methylbutyl 4-(4-decoxyphenyl)benzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)OCC(C)CC)cc2)cc1.
What is the InChIKey of 2-methylbutyl 4-(4-decoxyphenyl)benzoate?
The InChIKey is SLHVVSCKZLATTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O3/c1-4-6-7-8-9-10-11-12-21-30-27-19-17-25(18-20-27)24-13-15-26(16-14-24)28(29)31-22-23(3)5-2/h13-20,23H,4-12,21-22H2,1-3H3.
What are the key properties of 2-methylbutyl 4-(4-decoxyphenyl)benzoate?
2-methylbutyl 4-(4-decoxyphenyl)benzoate has a molecular weight of 424.63 g/mol, XLogP of 8.08, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-(4-decoxyphenyl)benzoate is sourced from PubChem (CID 86030946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).