[3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate

C32H56O6 — CID 129118948

IUPAC[3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C(CC)(CC)OCC(C)(C)O)(C1)CC(C(CC)(CC)OCC(C)(C)O)(C3)C2
InChIInChI=1S/C32H56O6/c1-11-31(12-2,36-21-26(7,8)34)28-15-24-16-29(18-28,32(13-3,14-4)37-22-27(9,10)35)20-30(17-24,19-28)38-25(33)23(5)6/h24,34-35H,5,11-22H2,1-4,6-10H3
InChIKeyAUEVNDDDZYUFCF-UHFFFAOYSA-N
MW536.79 g/mol
LogP6.51
Rot. Bonds14

About [3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate

[3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 129118948) has the molecular formula C32H56O6 and a molecular weight of 536.79 g/mol. Its IUPAC name is [3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate
PubChem CID129118948
Molecular FormulaC32H56O6
Molecular Weight536.79 g/mol
Exact Mass536.41
IUPAC Name[3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C(CC)(CC)OCC(C)(C)O)(C1)CC(C(CC)(CC)OCC(C)(C)O)(C3)C2
InChIInChI=1S/C32H56O6/c1-11-31(12-2,36-21-26(7,8)34)28-15-24-16-29(18-28,32(13-3,14-4)37-22-27(9,10)35)20-30(17-24,19-28)38-25(33)23(5)6/h24,34-35H,5,11-22H2,1-4,6-10H3
InChIKeyAUEVNDDDZYUFCF-UHFFFAOYSA-N
XLogP6.51
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 158798358
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 58165641
3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid
CID 156682356
[3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 129118956
[2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 159783207
[2-[[3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 129118933
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
1-adamantyl 2-methylprop-2-enoate;3-(1-adamantyl)pentan-3-yl 2-methylprop-2-enoate;(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;1-(1-ethylcyclooctyl)-3-methylbut-3-en-2-one
CID 161115240

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate (CID 129118948) is [3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(C(CC)(CC)OCC(C)(C)O)(C1)CC(C(CC)(CC)OCC(C)(C)O)(C3)C2.
What is the InChIKey of [3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is AUEVNDDDZYUFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O6/c1-11-31(12-2,36-21-26(7,8)34)28-15-24-16-29(18-28,32(13-3,14-4)37-22-27(9,10)35)20-30(17-24,19-28)38-25(33)23(5)6/h24,34-35H,5,11-22H2,1-4,6-10H3.
What are the key properties of [3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate?
[3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 536.79 g/mol, XLogP of 6.51, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).