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

C23H36O4 — CID 68633560

IUPAC2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid
SMILESCCCCC1(CCOC=C(CC23CC4CC(CC(C4)C2)C3)C(=O)O)CCO1
InChIInChI=1S/C23H36O4/c1-2-3-4-23(6-8-27-23)5-7-26-16-20(21(24)25)15-22-12-17-9-18(13-22)11-19(10-17)14-22/h16-19H,2-15H2,1H3,(H,24,25)
InChIKeyPVEVJSRCKJSRAU-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.32
Rot. Bonds10

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

2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid (PubChem CID 68633560) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid.

Molecular Properties

Compound Name2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid
PubChem CID68633560
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid
SMILESCCCCC1(CCOC=C(CC23CC4CC(CC(C4)C2)C3)C(=O)O)CCO1
InChIInChI=1S/C23H36O4/c1-2-3-4-23(6-8-27-23)5-7-26-16-20(21(24)25)15-22-12-17-9-18(13-22)11-19(10-17)14-22/h16-19H,2-15H2,1H3,(H,24,25)
InChIKeyPVEVJSRCKJSRAU-UHFFFAOYSA-N
XLogP5.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.32
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-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid
CID 68635509
2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid
CID 68635341
2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid
CID 71253034
2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid
CID 68635515
1-(1-adamantyl)propan-2-one;methane
CID 157057031
1-(1-adamantyl)hexan-2-one
CID 12619335
1-(1-adamantyl)nonan-2-one
CID 114966533
2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
CID 160909108
2-[(2-butyl-1,3-dioxolan-2-yl)methylidene]butanoic acid
CID 70631028
[3,5-bis[4-(2-butyloxetan-2-yl)butoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68635845
5-(2-butyloxetan-2-yl)pentan-1-ol
CID 68634835

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid?
The IUPAC name of 2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid (CID 68633560) is 2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid.
What is the SMILES notation for 2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid?
The canonical SMILES for 2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid is CCCCC1(CCOC=C(CC23CC4CC(CC(C4)C2)C3)C(=O)O)CCO1.
What is the InChIKey of 2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid?
The InChIKey is PVEVJSRCKJSRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-2-3-4-23(6-8-27-23)5-7-26-16-20(21(24)25)15-22-12-17-9-18(13-22)11-19(10-17)14-22/h16-19H,2-15H2,1H3,(H,24,25).
What are the key properties of 2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid?
2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid has a molecular weight of 376.54 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid is sourced from PubChem (CID 68633560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).