[4-hydroxy-6-methyl-7-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate

C23H42O5 — CID 89087416

IUPAC[4-hydroxy-6-methyl-7-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESC=C(C)C(=O)OCC(C)CC(O)C(CC)OC(=O)C(C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H42O5/c1-12-18(17(24)13-16(4)14-27-19(25)15(2)3)28-20(26)23(11,21(5,6)7)22(8,9)10/h16-18,24H,2,12-14H2,1,3-11H3
InChIKeyCMIHGDPQIARULY-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.91
Rot. Bonds9

About [4-hydroxy-6-methyl-7-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate

[4-hydroxy-6-methyl-7-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate (PubChem CID 89087416) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is [4-hydroxy-6-methyl-7-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name[4-hydroxy-6-methyl-7-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate
PubChem CID89087416
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name[4-hydroxy-6-methyl-7-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESC=C(C)C(=O)OCC(C)CC(O)C(CC)OC(=O)C(C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H42O5/c1-12-18(17(24)13-16(4)14-27-19(25)15(2)3)28-20(26)23(11,21(5,6)7)22(8,9)10/h16-18,24H,2,12-14H2,1,3-11H3
InChIKeyCMIHGDPQIARULY-UHFFFAOYSA-N
XLogP4.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,4-dimethyl-5-(2-methylprop-2-enoyloxy)pentyl]-triethylphosphanium
CID 134171436
[2-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 19428958
[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 175542458
[2,5-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl] 2-methylprop-2-enoate
CID 139804222
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607
2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440
[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428941
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-amino-2-methylbutanoate
CID 146532690
[(2S)-2-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 88713969
1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate
CID 162509246
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-6-methyl-7-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate?
The IUPAC name of [4-hydroxy-6-methyl-7-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate (CID 89087416) is [4-hydroxy-6-methyl-7-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate.
What is the SMILES notation for [4-hydroxy-6-methyl-7-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate?
The canonical SMILES for [4-hydroxy-6-methyl-7-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate is C=C(C)C(=O)OCC(C)CC(O)C(CC)OC(=O)C(C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of [4-hydroxy-6-methyl-7-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate?
The InChIKey is CMIHGDPQIARULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O5/c1-12-18(17(24)13-16(4)14-27-19(25)15(2)3)28-20(26)23(11,21(5,6)7)22(8,9)10/h16-18,24H,2,12-14H2,1,3-11H3.
What are the key properties of [4-hydroxy-6-methyl-7-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate?
[4-hydroxy-6-methyl-7-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate has a molecular weight of 398.58 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-6-methyl-7-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-tert-butyl-2,3,3-trimethylbutanoate is sourced from PubChem (CID 89087416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).