2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate

C26H32O5 — CID 91104331

IUPAC2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate
SMILESC=CC(=O)OCCCCOCC(CC)COC(=O)c1ccccc1Cc1ccccc1
InChIInChI=1S/C26H32O5/c1-3-21(19-29-16-10-11-17-30-25(27)4-2)20-31-26(28)24-15-9-8-14-23(24)18-22-12-6-5-7-13-22/h4-9,12-15,21H,2-3,10-11,16-20H2,1H3
InChIKeyCILICUVLAWRBSN-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.99
Rot. Bonds14

About 2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate

2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate (PubChem CID 91104331) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate.

Molecular Properties

Compound Name2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate
PubChem CID91104331
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate
SMILESC=CC(=O)OCCCCOCC(CC)COC(=O)c1ccccc1Cc1ccccc1
InChIInChI=1S/C26H32O5/c1-3-21(19-29-16-10-11-17-30-25(27)4-2)20-31-26(28)24-15-9-8-14-23(24)18-22-12-6-5-7-13-22/h4-9,12-15,21H,2-3,10-11,16-20H2,1H3
InChIKeyCILICUVLAWRBSN-UHFFFAOYSA-N
XLogP4.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
CID 159862866
2-O-(2-ethylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720158
3-(2-phenylethoxy)propyl prop-2-enoate
CID 141394105
2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 155301453
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium
CID 161362423
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 23517831
[1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate
CID 159786744
butyl prop-2-enoate;1,2-xylene
CID 70409011
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835

Frequently Asked Questions

What is the IUPAC name of 2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate?
The IUPAC name of 2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate (CID 91104331) is 2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate.
What is the SMILES notation for 2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate?
The canonical SMILES for 2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate is C=CC(=O)OCCCCOCC(CC)COC(=O)c1ccccc1Cc1ccccc1.
What is the InChIKey of 2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate?
The InChIKey is CILICUVLAWRBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O5/c1-3-21(19-29-16-10-11-17-30-25(27)4-2)20-31-26(28)24-15-9-8-14-23(24)18-22-12-6-5-7-13-22/h4-9,12-15,21H,2-3,10-11,16-20H2,1H3.
What are the key properties of 2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate?
2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate has a molecular weight of 424.54 g/mol, XLogP of 4.99, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-prop-2-enoyloxybutoxymethyl)butyl 2-benzylbenzoate is sourced from PubChem (CID 91104331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).