methyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate

C14H18O4 — CID 22320905

IUPACmethyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)OCCO1
InChIInChI=1S/C14H18O4/c1-16-13(15)8-5-9-14(17-10-11-18-14)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeyBWFGEWAKDUSVQM-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.23
Rot. Bonds5

About methyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate

methyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate (PubChem CID 22320905) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate
PubChem CID22320905
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)OCCO1
InChIInChI=1S/C14H18O4/c1-16-13(15)8-5-9-14(17-10-11-18-14)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeyBWFGEWAKDUSVQM-UHFFFAOYSA-N
XLogP2.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate?
The IUPAC name of methyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate (CID 22320905) is methyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate.
What is the SMILES notation for methyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate?
The canonical SMILES for methyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate is COC(=O)CCCC1(c2ccccc2)OCCO1.
What is the InChIKey of methyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate?
The InChIKey is BWFGEWAKDUSVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-16-13(15)8-5-9-14(17-10-11-18-14)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3.
What are the key properties of methyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate?
methyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate has a molecular weight of 250.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate is sourced from PubChem (CID 22320905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).