benzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate

C21H24O4 — CID 59772895

IUPACbenzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate
SMILESCCCCC1(c2ccc(C(=O)OCc3ccccc3)cc2)OCCO1
InChIInChI=1S/C21H24O4/c1-2-3-13-21(24-14-15-25-21)19-11-9-18(10-12-19)20(22)23-16-17-7-5-4-6-8-17/h4-12H,2-3,13-16H2,1H3
InChIKeyXDKHTQFIAFOUMH-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.43
Rot. Bonds7

About benzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate

benzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate (PubChem CID 59772895) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is benzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate.

Molecular Properties

Compound Namebenzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate
PubChem CID59772895
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namebenzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate
SMILESCCCCC1(c2ccc(C(=O)OCc3ccccc3)cc2)OCCO1
InChIInChI=1S/C21H24O4/c1-2-3-13-21(24-14-15-25-21)19-11-9-18(10-12-19)20(22)23-16-17-7-5-4-6-8-17/h4-12H,2-3,13-16H2,1H3
InChIKeyXDKHTQFIAFOUMH-UHFFFAOYSA-N
XLogP4.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-acetylbenzoate
CID 590101
benzyl benzoate
CID 2345
benzyl acetate;benzyl benzoate
CID 158805672
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-[(pentylamino)methyl]benzoate
CID 167312129
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate
CID 54200487
benzyl 4-tridecanoyloxybenzoate
CID 22002898
benzyl 4-acetyloxybenzoate
CID 734064
2-ethyl-2-phenyl-1,3-dioxolane;methyl benzoate
CID 143933613
benzyl 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)benzoate
CID 66761730
benzyl 4-trimethylsilyloxybenzoate
CID 528810

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate?
The IUPAC name of benzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate (CID 59772895) is benzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate.
What is the SMILES notation for benzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate?
The canonical SMILES for benzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate is CCCCC1(c2ccc(C(=O)OCc3ccccc3)cc2)OCCO1.
What is the InChIKey of benzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate?
The InChIKey is XDKHTQFIAFOUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-2-3-13-21(24-14-15-25-21)19-11-9-18(10-12-19)20(22)23-16-17-7-5-4-6-8-17/h4-12H,2-3,13-16H2,1H3.
What are the key properties of benzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate?
benzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate has a molecular weight of 340.42 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate is sourced from PubChem (CID 59772895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).