[3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate

C42H72O6 — CID 68636162

IUPAC[3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(OCCCCCCCC4(CCCC)CCO4)(CC(OCCCCCCCC4(CCCC)CCO4)(C3)C1)C2
InChIInChI=1S/C42H72O6/c1-5-7-19-38(23-27-46-38)21-15-11-9-13-17-25-44-40-29-36-30-41(32-40,34-42(31-36,33-40)48-37(43)35(3)4)45-26-18-14-10-12-16-22-39(20-8-6-2)24-28-47-39/h36H,3,5-34H2,1-2,4H3
InChIKeyNAZRFHZXPRHZTL-UHFFFAOYSA-N
MW673.03 g/mol
LogP10.73
Rot. Bonds26

About [3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate

[3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 68636162) has the molecular formula C42H72O6 and a molecular weight of 673.03 g/mol. Its IUPAC name is [3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
PubChem CID68636162
Molecular FormulaC42H72O6
Molecular Weight673.03 g/mol
Exact Mass672.53
IUPAC Name[3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(OCCCCCCCC4(CCCC)CCO4)(CC(OCCCCCCCC4(CCCC)CCO4)(C3)C1)C2
InChIInChI=1S/C42H72O6/c1-5-7-19-38(23-27-46-38)21-15-11-9-13-17-25-44-40-29-36-30-41(32-40,34-42(31-36,33-40)48-37(43)35(3)4)45-26-18-14-10-12-16-22-39(20-8-6-2)24-28-47-39/h36H,3,5-34H2,1-2,4H3
InChIKeyNAZRFHZXPRHZTL-UHFFFAOYSA-N
XLogP10.73
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.03
LogP ≤ 510.73
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[4-(2-butyloxetan-2-yl)butoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68635845
[3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634826
[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
2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]oxetan-2-yl]ethyl 2-methylprop-2-enoate
CID 151986382
2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid
CID 68635509
2-(1-adamantylmethyl)-3-[5-(2-butyloxetan-2-yl)pentoxy]prop-2-enoic acid
CID 68636597
5-(2-butyloxetan-2-yl)pentan-1-ol
CID 68634835

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate (CID 68636162) is [3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(OCCCCCCCC4(CCCC)CCO4)(CC(OCCCCCCCC4(CCCC)CCO4)(C3)C1)C2.
What is the InChIKey of [3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is NAZRFHZXPRHZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72O6/c1-5-7-19-38(23-27-46-38)21-15-11-9-13-17-25-44-40-29-36-30-41(32-40,34-42(31-36,33-40)48-37(43)35(3)4)45-26-18-14-10-12-16-22-39(20-8-6-2)24-28-47-39/h36H,3,5-34H2,1-2,4H3.
What are the key properties of [3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate?
[3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 673.03 g/mol, XLogP of 10.73, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 68636162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).