[1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate

C18H28O3 — CID 66623733

IUPAC[1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC1C2CC3CC(C2)CC1(CC(CC)OC)C3
InChIInChI=1S/C18H28O3/c1-4-15(20-3)11-18-9-12-6-13(10-18)8-14(7-12)17(18)21-16(19)5-2/h5,12-15,17H,2,4,6-11H2,1,3H3
InChIKeyBDUYYVFNUJPNJT-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.73
Rot. Bonds6

About [1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate

[1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate (PubChem CID 66623733) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is [1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate.

Molecular Properties

Compound Name[1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate
PubChem CID66623733
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name[1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC1C2CC3CC(C2)CC1(CC(CC)OC)C3
InChIInChI=1S/C18H28O3/c1-4-15(20-3)11-18-9-12-6-13(10-18)8-14(7-12)17(18)21-16(19)5-2/h5,12-15,17H,2,4,6-11H2,1,3H3
InChIKeyBDUYYVFNUJPNJT-UHFFFAOYSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate?
The IUPAC name of [1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate (CID 66623733) is [1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate.
What is the SMILES notation for [1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate?
The canonical SMILES for [1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate is C=CC(=O)OC1C2CC3CC(C2)CC1(CC(CC)OC)C3.
What is the InChIKey of [1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate?
The InChIKey is BDUYYVFNUJPNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-4-15(20-3)11-18-9-12-6-13(10-18)8-14(7-12)17(18)21-16(19)5-2/h5,12-15,17H,2,4,6-11H2,1,3H3.
What are the key properties of [1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate?
[1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate has a molecular weight of 292.42 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate is sourced from PubChem (CID 66623733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).