2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid

C27H44O4 — CID 68635509

IUPAC2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid
SMILESCCCCC1(CCCCCCOC=C(CC23CC4CC(CC(C4)C2)C3)C(=O)O)CCO1
InChIInChI=1S/C27H44O4/c1-2-3-8-27(10-12-31-27)9-6-4-5-7-11-30-20-24(25(28)29)19-26-16-21-13-22(17-26)15-23(14-21)18-26/h20-23H,2-19H2,1H3,(H,28,29)
InChIKeyCQMZGZVYOGDGCJ-UHFFFAOYSA-N
MW432.65 g/mol
LogP6.88
Rot. Bonds14

About 2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid

2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid (PubChem CID 68635509) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid.

Molecular Properties

Compound Name2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid
PubChem CID68635509
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid
SMILESCCCCC1(CCCCCCOC=C(CC23CC4CC(CC(C4)C2)C3)C(=O)O)CCO1
InChIInChI=1S/C27H44O4/c1-2-3-8-27(10-12-31-27)9-6-4-5-7-11-30-20-24(25(28)29)19-26-16-21-13-22(17-26)15-23(14-21)18-26/h20-23H,2-19H2,1H3,(H,28,29)
InChIKeyCQMZGZVYOGDGCJ-UHFFFAOYSA-N
XLogP6.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-adamantylmethyl)-3-[5-(2-butyloxetan-2-yl)pentoxy]prop-2-enoic acid
CID 68636597
2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid
CID 68633560
2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid
CID 68635341
2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid
CID 68635515
2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid
CID 71253034
[3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68636162
5-(2-butyloxetan-2-yl)pentan-1-ol
CID 68634835
[3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634689
[3,5-bis[4-(2-butyloxetan-2-yl)butoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68635845
1-(1-adamantyl)nonan-2-one
CID 114966533
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
1-(1-adamantyl)propan-2-one;methane
CID 157057031

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid?
The IUPAC name of 2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid (CID 68635509) is 2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid.
What is the SMILES notation for 2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid?
The canonical SMILES for 2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid is CCCCC1(CCCCCCOC=C(CC23CC4CC(CC(C4)C2)C3)C(=O)O)CCO1.
What is the InChIKey of 2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid?
The InChIKey is CQMZGZVYOGDGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-2-3-8-27(10-12-31-27)9-6-4-5-7-11-30-20-24(25(28)29)19-26-16-21-13-22(17-26)15-23(14-21)18-26/h20-23H,2-19H2,1H3,(H,28,29).
What are the key properties of 2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid?
2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid has a molecular weight of 432.65 g/mol, XLogP of 6.88, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid is sourced from PubChem (CID 68635509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).