(5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate

C18H32O4 — CID 89150629

IUPAC(5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H32O4/c1-12(2)16(21)22-11-13(19)9-15(20)14(18(6,7)8)10-17(3,4)5/h13-14,19H,1,9-11H2,2-8H3
InChIKeyKYHPLBZSOFQVKE-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.52
Rot. Bonds7

About (5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate

(5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate (PubChem CID 89150629) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate
PubChem CID89150629
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H32O4/c1-12(2)16(21)22-11-13(19)9-15(20)14(18(6,7)8)10-17(3,4)5/h13-14,19H,1,9-11H2,2-8H3
InChIKeyKYHPLBZSOFQVKE-UHFFFAOYSA-N
XLogP3.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
CID 87605994
methyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 174987309
2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate
CID 89087354
[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
(Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid
CID 88804644
[4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxy-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 15507715
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-amino-2-methylbutanoate
CID 146532690

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate?
The IUPAC name of (5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate (CID 89150629) is (5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate.
What is the SMILES notation for (5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate?
The canonical SMILES for (5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CC(=O)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of (5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate?
The InChIKey is KYHPLBZSOFQVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-12(2)16(21)22-11-13(19)9-15(20)14(18(6,7)8)10-17(3,4)5/h13-14,19H,1,9-11H2,2-8H3.
What are the key properties of (5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate?
(5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate has a molecular weight of 312.45 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate is sourced from PubChem (CID 89150629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).