[1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate

C21H32O4 — CID 68850735

IUPAC[1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2CC3CC(C2)CC1(OCCCCC1CCO1)C3
InChIInChI=1S/C21H32O4/c1-14(2)20(22)25-19-17-10-15-9-16(11-17)13-21(19,12-15)24-7-4-3-5-18-6-8-23-18/h15-19H,1,3-13H2,2H3
InChIKeyQCKOHDGQPNUPDH-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.03
Rot. Bonds8

About [1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate

[1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate (PubChem CID 68850735) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate
PubChem CID68850735
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2CC3CC(C2)CC1(OCCCCC1CCO1)C3
InChIInChI=1S/C21H32O4/c1-14(2)20(22)25-19-17-10-15-9-16(11-17)13-21(19,12-15)24-7-4-3-5-18-6-8-23-18/h15-19H,1,3-13H2,2H3
InChIKeyQCKOHDGQPNUPDH-UHFFFAOYSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate (CID 68850735) is [1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2CC3CC(C2)CC1(OCCCCC1CCO1)C3.
What is the InChIKey of [1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate?
The InChIKey is QCKOHDGQPNUPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-14(2)20(22)25-19-17-10-15-9-16(11-17)13-21(19,12-15)24-7-4-3-5-18-6-8-23-18/h15-19H,1,3-13H2,2H3.
What are the key properties of [1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate?
[1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate has a molecular weight of 348.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(oxetan-2-yl)butoxy]-2-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 68850735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).