2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate

C33H40O5 — CID 15752010

IUPAC2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C33H40O5/c1-4-6-7-8-9-10-23-36-30-19-17-29(18-20-30)33(35)38-31-21-15-27(16-22-31)26-11-13-28(14-12-26)32(34)37-24-25(3)5-2/h11-22,25H,4-10,23-24H2,1-3H3
InChIKeyVUFACZOSLJORQW-UHFFFAOYSA-N
MW516.68 g/mol
LogP8.52
Rot. Bonds15

About 2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate

2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate (PubChem CID 15752010) has the molecular formula C33H40O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is 2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate.

Molecular Properties

Compound Name2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
PubChem CID15752010
Molecular FormulaC33H40O5
Molecular Weight516.68 g/mol
Exact Mass516.29
IUPAC Name2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C33H40O5/c1-4-6-7-8-9-10-23-36-30-19-17-29(18-20-30)33(35)38-31-21-15-27(16-22-31)26-11-13-28(14-12-26)32(34)37-24-25(3)5-2/h11-22,25H,4-10,23-24H2,1-3H3
InChIKeyVUFACZOSLJORQW-UHFFFAOYSA-N
XLogP8.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[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
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
[4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 67893826
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate
CID 70427307
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate?
The IUPAC name of 2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate (CID 15752010) is 2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate.
What is the SMILES notation for 2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate?
The canonical SMILES for 2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCC(C)CC)cc3)cc2)cc1.
What is the InChIKey of 2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate?
The InChIKey is VUFACZOSLJORQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O5/c1-4-6-7-8-9-10-23-36-30-19-17-29(18-20-30)33(35)38-31-21-15-27(16-22-31)26-11-13-28(14-12-26)32(34)37-24-25(3)5-2/h11-22,25H,4-10,23-24H2,1-3H3.
What are the key properties of 2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate?
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate has a molecular weight of 516.68 g/mol, XLogP of 8.52, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate is sourced from PubChem (CID 15752010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).