methyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate

C18H26O5 — CID 20578076

IUPACmethyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate
SMILESCOC(=O)CCCC1OCC(C)(CCOCc2ccccc2)O1
InChIInChI=1S/C18H26O5/c1-18(11-12-21-13-15-7-4-3-5-8-15)14-22-17(23-18)10-6-9-16(19)20-2/h3-5,7-8,17H,6,9-14H2,1-2H3
InChIKeyLYUIZRGLRWRUAP-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.07
Rot. Bonds9

About methyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate

methyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate (PubChem CID 20578076) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate
PubChem CID20578076
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate
SMILESCOC(=O)CCCC1OCC(C)(CCOCc2ccccc2)O1
InChIInChI=1S/C18H26O5/c1-18(11-12-21-13-15-7-4-3-5-8-15)14-22-17(23-18)10-6-9-16(19)20-2/h3-5,7-8,17H,6,9-14H2,1-2H3
InChIKeyLYUIZRGLRWRUAP-UHFFFAOYSA-N
XLogP3.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate with MolForge

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Related Compounds

methyl 8-phenylmethoxyoctanoate
CID 562206
methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate
CID 142715469
2-methyl-2-(2-phenylmethoxyethyl)oxolane
CID 151587954
methyl 7-[4-hydroxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]hept-6-enoate
CID 70624812
(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane
CID 102280446
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
chloro 4-phenylmethoxybutanoate
CID 143253301
methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate
CID 138659458
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
methyl 3-[(4R,5R)-2-methyl-4,5-diphenyl-1,3-dioxolan-2-yl]propanoate
CID 10711237
methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate
CID 142090727
methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate
CID 71352791

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate?
The IUPAC name of methyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate (CID 20578076) is methyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate.
What is the SMILES notation for methyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate?
The canonical SMILES for methyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate is COC(=O)CCCC1OCC(C)(CCOCc2ccccc2)O1.
What is the InChIKey of methyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate?
The InChIKey is LYUIZRGLRWRUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-18(11-12-21-13-15-7-4-3-5-8-15)14-22-17(23-18)10-6-9-16(19)20-2/h3-5,7-8,17H,6,9-14H2,1-2H3.
What are the key properties of methyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate?
methyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate has a molecular weight of 322.40 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-methyl-4-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]butanoate is sourced from PubChem (CID 20578076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).