acetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane

C57H89NO17Si2 — CID 160510230

IUPACacetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane
SMILESC.C.C.C.CC(=O)O.CC(=O)Oc1ccc(CO)cc1.CC(=O)Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1.CC(=O)Oc1ccc(CO[Si](C)(C)C(C)(C)C)cc1.CC(C)(C)[Si](C)(C)OCc1ccc(O)cc1
InChIInChI=1S/C15H24O3Si.C14H13NO7.C13H22O2Si.C9H10O3.C2H4O2.4CH4/c1-12(16)18-14-9-7-13(8-10-14)11-17-19(5,6)15(2,3)4;1-9(16)21-11-4-2-10(3-5-11)8-20-14(19)22-15-12(17)6-7-13(15)18;1-13(2,3)16(4,5)15-10-11-6-8-12(14)9-7-11;1-7(11)12-9-4-2-8(6-10)3-5-9;1-2(3)4;;;;/h7-10H,11H2,1-6H3;2-5H,6-8H2,1H3;6-9,14H,10H2,1-5H3;2-5,10H,6H2,1H3;1H3,(H,3,4);4*1H4
InChIKeyYLASSSHWJPNLFF-UHFFFAOYSA-N
MW1116.50 g/mol
LogP13.12
Rot. Bonds13

About acetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane

acetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane (PubChem CID 160510230) has the molecular formula C57H89NO17Si2 and a molecular weight of 1116.50 g/mol. Its IUPAC name is acetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane.

Molecular Properties

Compound Nameacetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane
PubChem CID160510230
Molecular FormulaC57H89NO17Si2
Molecular Weight1116.50 g/mol
Exact Mass1115.57
IUPAC Nameacetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane
SMILESC.C.C.C.CC(=O)O.CC(=O)Oc1ccc(CO)cc1.CC(=O)Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1.CC(=O)Oc1ccc(CO[Si](C)(C)C(C)(C)C)cc1.CC(C)(C)[Si](C)(C)OCc1ccc(O)cc1
InChIInChI=1S/C15H24O3Si.C14H13NO7.C13H22O2Si.C9H10O3.C2H4O2.4CH4/c1-12(16)18-14-9-7-13(8-10-14)11-17-19(5,6)15(2,3)4;1-9(16)21-11-4-2-10(3-5-11)8-20-14(19)22-15-12(17)6-7-13(15)18;1-13(2,3)16(4,5)15-10-11-6-8-12(14)9-7-11;1-7(11)12-9-4-2-8(6-10)3-5-9;1-2(3)4;;;;/h7-10H,11H2,1-6H3;2-5H,6-8H2,1H3;6-9,14H,10H2,1-5H3;2-5,10H,6H2,1H3;1H3,(H,3,4);4*1H4
InChIKeyYLASSSHWJPNLFF-UHFFFAOYSA-N
XLogP13.12
TPSA248.03 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.50
LogP ≤ 513.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

acetic acid;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate
CID 90798603
acetic acid;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;4-ethylphenol
CID 162188158
[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate
CID 143947780
[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate
CID 90124555
(2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane
CID 158010800
(4-cyclopropylphenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 23577252
(4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate
CID 59294693
[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone;(3,5-dichloro-4-hydroxyphenyl)-[6-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 69234841
(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenoxy)-2-methylpropanoate;ethane
CID 143259221
1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate
CID 90379430
3,3-bis(dimethylphosphoryl)-1-[4-(hydroxymethyl)phenyl]propan-1-one;1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,3-bis(dimethylphosphoryl)propan-1-one
CID 159300153
1-(bromomethyl)-4-[ethoxy(methyl)phosphoryl]oxybenzene;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;tert-butyl-[[4-[ethoxy(methyl)phosphoryl]oxyphenyl]methoxy]-dimethylsilane;1-[chloro(ethoxy)phosphoryl]oxyethane;[4-[ethoxy(methyl)phosphoryl]oxyphenyl]methanol
CID 157121231

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane?
The IUPAC name of acetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane (CID 160510230) is acetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane.
What is the SMILES notation for acetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane?
The canonical SMILES for acetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane is C.C.C.C.CC(=O)O.CC(=O)Oc1ccc(CO)cc1.CC(=O)Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1.CC(=O)Oc1ccc(CO[Si](C)(C)C(C)(C)C)cc1.CC(C)(C)[Si](C)(C)OCc1ccc(O)cc1.
What is the InChIKey of acetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane?
The InChIKey is YLASSSHWJPNLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3Si.C14H13NO7.C13H22O2Si.C9H10O3.C2H4O2.4CH4/c1-12(16)18-14-9-7-13(8-10-14)11-17-19(5,6)15(2,3)4;1-9(16)21-11-4-2-10(3-5-11)8-20-14(19)22-15-12(17)6-7-13(15)18;1-13(2,3)16(4,5)15-10-11-6-8-12(14)9-7-11;1-7(11)12-9-4-2-8(6-10)3-5-9;1-2(3)4;;;;/h7-10H,11H2,1-6H3;2-5H,6-8H2,1H3;6-9,14H,10H2,1-5H3;2-5,10H,6H2,1H3;1H3,(H,3,4);4*1H4.
What are the key properties of acetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane?
acetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane has a molecular weight of 1116.50 g/mol, XLogP of 13.12, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane is sourced from PubChem (CID 160510230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).