[3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate

C35H66O7 — CID 138526306

IUPAC[3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(CC(C)(C)C(C)(C)C(CC(C)(C)C)OC(C)=O)C(C)(C)C(C)(C)CC(O)C(C)(C)C
InChIInChI=1S/C35H66O7/c1-23(2)29(39)41-22-25(37)21-40-27(34(14,15)32(10,11)18-26(38)31(7,8)9)20-33(12,13)35(16,17)28(42-24(3)36)19-30(4,5)6/h25-28,37-38H,1,18-22H2,2-17H3
InChIKeyVWAMGSMKEIFMID-UHFFFAOYSA-N
MW598.91 g/mol
LogP7.51
Rot. Bonds16

About [3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate

[3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 138526306) has the molecular formula C35H66O7 and a molecular weight of 598.91 g/mol. Its IUPAC name is [3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID138526306
Molecular FormulaC35H66O7
Molecular Weight598.91 g/mol
Exact Mass598.48
IUPAC Name[3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(CC(C)(C)C(C)(C)C(CC(C)(C)C)OC(C)=O)C(C)(C)C(C)(C)CC(O)C(C)(C)C
InChIInChI=1S/C35H66O7/c1-23(2)29(39)41-22-25(37)21-40-27(34(14,15)32(10,11)18-26(38)31(7,8)9)20-33(12,13)35(16,17)28(42-24(3)36)19-30(4,5)6/h25-28,37-38H,1,18-22H2,2-17H3
InChIKeyVWAMGSMKEIFMID-UHFFFAOYSA-N
XLogP7.51
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.91
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate
CID 123702546
(2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate
CID 134314155
[(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate
CID 143884933
(5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate
CID 89150629
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate
CID 146474080
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-amino-2-methylbutanoate
CID 146532690
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate
CID 155346560
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxy-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 15507715

Frequently Asked Questions

What is the IUPAC name of [3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate (CID 138526306) is [3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COC(CC(C)(C)C(C)(C)C(CC(C)(C)C)OC(C)=O)C(C)(C)C(C)(C)CC(O)C(C)(C)C.
What is the InChIKey of [3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is VWAMGSMKEIFMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66O7/c1-23(2)29(39)41-22-25(37)21-40-27(34(14,15)32(10,11)18-26(38)31(7,8)9)20-33(12,13)35(16,17)28(42-24(3)36)19-30(4,5)6/h25-28,37-38H,1,18-22H2,2-17H3.
What are the key properties of [3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 598.91 g/mol, XLogP of 7.51, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138526306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).