3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid

C40H68O6 — CID 68635926

IUPAC3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid
SMILESCCCCC1(CCCCCCOC(=C(C)C(=O)O)C23CC4CC(CC(OCCCCCCC5(CCCC)COC5)(C4)C2)C3)COC1
InChIInChI=1S/C40H68O6/c1-4-6-16-37(28-43-29-37)18-12-8-10-14-20-45-35(32(3)36(41)42)39-23-33-22-34(24-39)26-40(25-33,27-39)46-21-15-11-9-13-19-38(17-7-5-2)30-44-31-38/h33-34H,4-31H2,1-3H3,(H,41,42)
InChIKeyFCJFNKWCKAROFP-UHFFFAOYSA-N
MW644.98 g/mol
LogP10.03
Rot. Bonds24

About 3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid

3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid (PubChem CID 68635926) has the molecular formula C40H68O6 and a molecular weight of 644.98 g/mol. Its IUPAC name is 3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid
PubChem CID68635926
Molecular FormulaC40H68O6
Molecular Weight644.98 g/mol
Exact Mass644.50
IUPAC Name3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid
SMILESCCCCC1(CCCCCCOC(=C(C)C(=O)O)C23CC4CC(CC(OCCCCCCC5(CCCC)COC5)(C4)C2)C3)COC1
InChIInChI=1S/C40H68O6/c1-4-6-16-37(28-43-29-37)18-12-8-10-14-20-45-35(32(3)36(41)42)39-23-33-22-34(24-39)26-40(25-33,27-39)46-21-15-11-9-13-19-38(17-7-5-2)30-44-31-38/h33-34H,4-31H2,1-3H3,(H,41,42)
InChIKeyFCJFNKWCKAROFP-UHFFFAOYSA-N
XLogP10.03
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.98
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid
CID 68635532
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
2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate
CID 123259647
4-(1-adamantyloxy)butyl acetate
CID 134839652
tridecyl adamantane-1-carboxylate
CID 585445
3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate
CID 142694649
[3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634689
3-[[3-(3-dihexylsilylpropoxy)-1-adamantyl]oxy]propyl-dihexylsilane
CID 172791199
[3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68636162
6-(3-butyloxetan-3-yl)hexan-1-ol
CID 68636171
butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate
CID 139894352
[3,5-bis[4-(2-butyloxetan-2-yl)butoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68635845

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid (CID 68635926) is 3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid is CCCCC1(CCCCCCOC(=C(C)C(=O)O)C23CC4CC(CC(OCCCCCCC5(CCCC)COC5)(C4)C2)C3)COC1.
What is the InChIKey of 3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid?
The InChIKey is FCJFNKWCKAROFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68O6/c1-4-6-16-37(28-43-29-37)18-12-8-10-14-20-45-35(32(3)36(41)42)39-23-33-22-34(24-39)26-40(25-33,27-39)46-21-15-11-9-13-19-38(17-7-5-2)30-44-31-38/h33-34H,4-31H2,1-3H3,(H,41,42).
What are the key properties of 3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid?
3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid has a molecular weight of 644.98 g/mol, XLogP of 10.03, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-butyloxetan-3-yl)hexoxy]-3-[3-[6-(3-butyloxetan-3-yl)hexoxy]-1-adamantyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 68635926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).