[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate

C27H36O5 — CID 70404404

IUPAC[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C(C)CC)cc2)cc1
InChIInChI=1S/C27H36O5/c1-4-6-7-8-9-10-11-20-30-23-14-12-22(13-15-23)27(29)32-25-18-16-24(17-19-25)31-26(28)21(3)5-2/h12-19,21H,4-11,20H2,1-3H3
InChIKeySHIPCMZKSDBUGL-UHFFFAOYSA-N
MW440.58 g/mol
LogP6.99
Rot. Bonds14

About [4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate

[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate (PubChem CID 70404404) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is [4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate.

Molecular Properties

Compound Name[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
PubChem CID70404404
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C(C)CC)cc2)cc1
InChIInChI=1S/C27H36O5/c1-4-6-7-8-9-10-11-20-30-23-14-12-22(13-15-23)27(29)32-25-18-16-24(17-19-25)31-26(28)21(3)5-2/h12-19,21H,4-11,20H2,1-3H3
InChIKeySHIPCMZKSDBUGL-UHFFFAOYSA-N
XLogP6.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.99
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

(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101077333
(4-hexoxyphenyl) 4-aminobenzoate
CID 54274650

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate?
The IUPAC name of [4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate (CID 70404404) is [4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate.
What is the SMILES notation for [4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate?
The canonical SMILES for [4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate is CCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C(C)CC)cc2)cc1.
What is the InChIKey of [4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate?
The InChIKey is SHIPCMZKSDBUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O5/c1-4-6-7-8-9-10-11-20-30-23-14-12-22(13-15-23)27(29)32-25-18-16-24(17-19-25)31-26(28)21(3)5-2/h12-19,21H,4-11,20H2,1-3H3.
What are the key properties of [4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate?
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate has a molecular weight of 440.58 g/mol, XLogP of 6.99, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate is sourced from PubChem (CID 70404404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).