butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate

C25H32O5 — CID 70506463

IUPACbutyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCCC)c(C)c2)cc1
InChIInChI=1S/C25H32O5/c1-4-6-8-9-17-28-21-12-10-20(11-13-21)24(26)30-22-14-15-23(19(3)18-22)25(27)29-16-7-5-2/h10-15,18H,4-9,16-17H2,1-3H3
InChIKeyVECABDQNQMECDD-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.13
Rot. Bonds12

About butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate

butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate (PubChem CID 70506463) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate.

Molecular Properties

Compound Namebutyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
PubChem CID70506463
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Namebutyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCCC)c(C)c2)cc1
InChIInChI=1S/C25H32O5/c1-4-6-8-9-17-28-21-12-10-20(11-13-21)24(26)30-22-14-15-23(19(3)18-22)25(27)29-16-7-5-2/h10-15,18H,4-9,16-17H2,1-3H3
InChIKeyVECABDQNQMECDD-UHFFFAOYSA-N
XLogP6.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.13
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-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
(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
bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate
CID 132521285
bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
CID 102582607
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate?
The IUPAC name of butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate (CID 70506463) is butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate.
What is the SMILES notation for butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate?
The canonical SMILES for butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCCC)c(C)c2)cc1.
What is the InChIKey of butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate?
The InChIKey is VECABDQNQMECDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-4-6-8-9-17-28-21-12-10-20(11-13-21)24(26)30-22-14-15-23(19(3)18-22)25(27)29-16-7-5-2/h10-15,18H,4-9,16-17H2,1-3H3.
What are the key properties of butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate?
butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate has a molecular weight of 412.53 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate is sourced from PubChem (CID 70506463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).