[3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate

C34H56O6 — CID 68634826

IUPAC[3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(OCCCCCC4(CC)CCO4)(CC(OCCCCCC4(CC)CCO4)(C3)C1)C2
InChIInChI=1S/C34H56O6/c1-5-30(15-19-38-30)13-9-7-11-17-36-32-21-28-22-33(24-32,26-34(23-28,25-32)40-29(35)27(3)4)37-18-12-8-10-14-31(6-2)16-20-39-31/h28H,3,5-26H2,1-2,4H3
InChIKeyQHFWNJXGCXFACW-UHFFFAOYSA-N
MW560.82 g/mol
LogP7.61
Rot. Bonds18

About [3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate

[3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 68634826) has the molecular formula C34H56O6 and a molecular weight of 560.82 g/mol. Its IUPAC name is [3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate
PubChem CID68634826
Molecular FormulaC34H56O6
Molecular Weight560.82 g/mol
Exact Mass560.41
IUPAC Name[3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(OCCCCCC4(CC)CCO4)(CC(OCCCCCC4(CC)CCO4)(C3)C1)C2
InChIInChI=1S/C34H56O6/c1-5-30(15-19-38-30)13-9-7-11-17-36-32-21-28-22-33(24-32,26-34(23-28,25-32)40-29(35)27(3)4)37-18-12-8-10-14-31(6-2)16-20-39-31/h28H,3,5-26H2,1-2,4H3
InChIKeyQHFWNJXGCXFACW-UHFFFAOYSA-N
XLogP7.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68636162
[3,5-bis[4-(2-butyloxetan-2-yl)butoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68635845
[3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634689
3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid
CID 68634462
[3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634782
[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 58165641
[3-[2-(3-methyloxetan-3-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 25116032
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
6-(2-ethyloxetan-2-yl)hexan-1-ol
CID 68634810
2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]oxetan-2-yl]ethyl 2-methylprop-2-enoate
CID 151986382
[3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 129118948
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate (CID 68634826) is [3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(OCCCCCC4(CC)CCO4)(CC(OCCCCCC4(CC)CCO4)(C3)C1)C2.
What is the InChIKey of [3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is QHFWNJXGCXFACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O6/c1-5-30(15-19-38-30)13-9-7-11-17-36-32-21-28-22-33(24-32,26-34(23-28,25-32)40-29(35)27(3)4)37-18-12-8-10-14-31(6-2)16-20-39-31/h28H,3,5-26H2,1-2,4H3.
What are the key properties of [3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate?
[3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 560.82 g/mol, XLogP of 7.61, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 68634826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).