(2-ethyl-2-adamantyl)oxymethyl prop-2-enoate

C16H24O3 — CID 174871622

IUPAC(2-ethyl-2-adamantyl)oxymethyl prop-2-enoate
SMILESC=CC(=O)OCOC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H24O3/c1-3-15(17)18-10-19-16(4-2)13-6-11-5-12(8-13)9-14(16)7-11/h3,11-14H,1,4-10H2,2H3
InChIKeyDTKGXSODQZGGSO-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.29
Rot. Bonds5

About (2-ethyl-2-adamantyl)oxymethyl prop-2-enoate

(2-ethyl-2-adamantyl)oxymethyl prop-2-enoate (PubChem CID 174871622) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl)oxymethyl prop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl)oxymethyl prop-2-enoate
PubChem CID174871622
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(2-ethyl-2-adamantyl)oxymethyl prop-2-enoate
SMILESC=CC(=O)OCOC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H24O3/c1-3-15(17)18-10-19-16(4-2)13-6-11-5-12(8-13)9-14(16)7-11/h3,11-14H,1,4-10H2,2H3
InChIKeyDTKGXSODQZGGSO-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl)oxymethyl prop-2-enoate?
The IUPAC name of (2-ethyl-2-adamantyl)oxymethyl prop-2-enoate (CID 174871622) is (2-ethyl-2-adamantyl)oxymethyl prop-2-enoate.
What is the SMILES notation for (2-ethyl-2-adamantyl)oxymethyl prop-2-enoate?
The canonical SMILES for (2-ethyl-2-adamantyl)oxymethyl prop-2-enoate is C=CC(=O)OCOC1(CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl)oxymethyl prop-2-enoate?
The InChIKey is DTKGXSODQZGGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-15(17)18-10-19-16(4-2)13-6-11-5-12(8-13)9-14(16)7-11/h3,11-14H,1,4-10H2,2H3.
What are the key properties of (2-ethyl-2-adamantyl)oxymethyl prop-2-enoate?
(2-ethyl-2-adamantyl)oxymethyl prop-2-enoate has a molecular weight of 264.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl)oxymethyl prop-2-enoate is sourced from PubChem (CID 174871622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).