[2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

C21H31ClO5 — CID 58827642

IUPAC[2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESCc1cc(CCC(=O)OCC(C)(Cl)C2OCCCO2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H31ClO5/c1-14-11-15(12-16(18(14)24)20(2,3)4)7-8-17(23)27-13-21(5,22)19-25-9-6-10-26-19/h11-12,19,24H,6-10,13H2,1-5H3
InChIKeyMMURZBFJNCVTPY-UHFFFAOYSA-N
MW398.93 g/mol
LogP4.23
Rot. Bonds6

About [2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

[2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (PubChem CID 58827642) has the molecular formula C21H31ClO5 and a molecular weight of 398.93 g/mol. Its IUPAC name is [2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.

Molecular Properties

Compound Name[2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
PubChem CID58827642
Molecular FormulaC21H31ClO5
Molecular Weight398.93 g/mol
Exact Mass398.19
IUPAC Name[2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESCc1cc(CCC(=O)OCC(C)(Cl)C2OCCCO2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H31ClO5/c1-14-11-15(12-16(18(14)24)20(2,3)4)7-8-17(23)27-13-21(5,22)19-25-9-6-10-26-19/h11-12,19,24H,6-10,13H2,1-5H3
InChIKeyMMURZBFJNCVTPY-UHFFFAOYSA-N
XLogP4.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 91275286
[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 22950620
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854
[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxymethyl]propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 170132828
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(4-hydroxy-3-methylphenyl)propanoate;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 158754032
(3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 161471446
(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate
CID 20612928
2-[3-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 58260457
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl-trimethylazanium bromide
CID 139775534
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]decyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159472102

Frequently Asked Questions

What is the IUPAC name of [2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The IUPAC name of [2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (CID 58827642) is [2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.
What is the SMILES notation for [2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The canonical SMILES for [2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is Cc1cc(CCC(=O)OCC(C)(Cl)C2OCCCO2)cc(C(C)(C)C)c1O.
What is the InChIKey of [2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The InChIKey is MMURZBFJNCVTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClO5/c1-14-11-15(12-16(18(14)24)20(2,3)4)7-8-17(23)27-13-21(5,22)19-25-9-6-10-26-19/h11-12,19,24H,6-10,13H2,1-5H3.
What are the key properties of [2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
[2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate has a molecular weight of 398.93 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is sourced from PubChem (CID 58827642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).