1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate

C18H28O4 — CID 19602202

IUPAC1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OC(C)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H28O4/c1-10(2)18(19)22-12(4)20-11(3)21-17-15-6-13-5-14(8-15)9-16(17)7-13/h11-17H,1,5-9H2,2-4H3
InChIKeyHKCIYHVJQBRPFU-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.66
Rot. Bonds6

About 1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate

1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 19602202) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate
PubChem CID19602202
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OC(C)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H28O4/c1-10(2)18(19)22-12(4)20-11(3)21-17-15-6-13-5-14(8-15)9-16(17)7-13/h11-17H,1,5-9H2,2-4H3
InChIKeyHKCIYHVJQBRPFU-UHFFFAOYSA-N
XLogP3.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-adamantyloxy)ethoxy]-2-methylprop-2-en-1-ol
CID 147984353
1-(2-adamantyloxy)ethyl prop-2-enoate
CID 22090699
2-adamantyl 2-methylprop-2-enoate
CID 12039948
1-(5-tetracyclo[7.2.1.13,6.02,7]tridecanyloxy)ethyl 2-methylprop-2-enoate
CID 123549392
1-cyclopentyloxyethyl 2-methylprop-2-enoate
CID 68973043
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
propan-2-yl 2-methylprop-2-enoate
CID 146421311
1-[1-(2-hydroxyethoxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 88836722
1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 160524642
[1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
CID 118360929
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylprop-2-enoate
CID 22051873

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate (CID 19602202) is 1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)OC(C)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is HKCIYHVJQBRPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-10(2)18(19)22-12(4)20-11(3)21-17-15-6-13-5-14(8-15)9-16(17)7-13/h11-17H,1,5-9H2,2-4H3.
What are the key properties of 1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate?
1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 308.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-adamantyloxy)ethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 19602202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).