2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate

C27H32O5 — CID 144867901

IUPAC2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(C)OC(=O)c2ccc(C(OCC(C)C)=C3CCC3)cc2)cc1
InChIInChI=1S/C27H32O5/c1-18(2)16-30-25(21-6-5-7-21)22-12-14-24(15-13-22)27(29)32-20(4)17-31-26(28)23-10-8-19(3)9-11-23/h8-15,18,20H,5-7,16-17H2,1-4H3
InChIKeyWKEJBSPHQWIQEN-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.96
Rot. Bonds9

About 2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate

2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate (PubChem CID 144867901) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate.

Molecular Properties

Compound Name2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate
PubChem CID144867901
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Name2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(C)OC(=O)c2ccc(C(OCC(C)C)=C3CCC3)cc2)cc1
InChIInChI=1S/C27H32O5/c1-18(2)16-30-25(21-6-5-7-21)22-12-14-24(15-13-22)27(29)32-20(4)17-31-26(28)23-10-8-19(3)9-11-23/h8-15,18,20H,5-7,16-17H2,1-4H3
InChIKeyWKEJBSPHQWIQEN-UHFFFAOYSA-N
XLogP5.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
2-methylpropyl 4-aminobenzoate
CID 23616374
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942
1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
CID 3152959
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
CID 143935752
5,6,9-trimethyldecan-2-yl 4-methylbenzoate
CID 144725619
2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol
CID 69211653
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate?
The IUPAC name of 2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate (CID 144867901) is 2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate.
What is the SMILES notation for 2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate?
The canonical SMILES for 2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate is Cc1ccc(C(=O)OCC(C)OC(=O)c2ccc(C(OCC(C)C)=C3CCC3)cc2)cc1.
What is the InChIKey of 2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate?
The InChIKey is WKEJBSPHQWIQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O5/c1-18(2)16-30-25(21-6-5-7-21)22-12-14-24(15-13-22)27(29)32-20(4)17-31-26(28)23-10-8-19(3)9-11-23/h8-15,18,20H,5-7,16-17H2,1-4H3.
What are the key properties of 2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate?
2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate has a molecular weight of 436.55 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate is sourced from PubChem (CID 144867901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).