benzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate

C15H16O5 — CID 166686732

IUPACbenzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate
SMILESCc1oc(=O)oc1CCCC(=O)OCc1ccccc1
InChIInChI=1S/C15H16O5/c1-11-13(20-15(17)19-11)8-5-9-14(16)18-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3
InChIKeySKXZBXZHDYSBAO-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.61
Rot. Bonds6

About benzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate

benzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate (PubChem CID 166686732) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is benzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate.

Molecular Properties

Compound Namebenzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate
PubChem CID166686732
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Namebenzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate
SMILESCc1oc(=O)oc1CCCC(=O)OCc1ccccc1
InChIInChI=1S/C15H16O5/c1-11-13(20-15(17)19-11)8-5-9-14(16)18-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3
InChIKeySKXZBXZHDYSBAO-UHFFFAOYSA-N
XLogP2.61
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-phenylbutanoate
CID 11961623
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl pentanoate
CID 59107308
benzyl 4-thiophen-2-ylbutanoate
CID 78759392
benzyl 5-aminooxypentanoate
CID 71521535
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
4-(4-oxo-4-phenylmethoxybutyl)benzoic acid
CID 101218136
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
benzyl 5-hydroxypentanoate
CID 19788674
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3,6-dioxoheptan-2-ylsulfanylformate;propan-2-yl 5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-4-oxohexanoate
CID 159008088
azane;benzyl 3-phenylpropanoate
CID 175136325

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate?
The IUPAC name of benzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate (CID 166686732) is benzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate.
What is the SMILES notation for benzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate?
The canonical SMILES for benzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate is Cc1oc(=O)oc1CCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate?
The InChIKey is SKXZBXZHDYSBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-11-13(20-15(17)19-11)8-5-9-14(16)18-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3.
What are the key properties of benzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate?
benzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate has a molecular weight of 276.29 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(5-methyl-2-oxo-1,3-dioxol-4-yl)butanoate is sourced from PubChem (CID 166686732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).