(3-ethoxy-5,7-dimethyl-1-adamantyl) prop-2-enoate

C17H26O3 — CID 58013619

IUPAC(3-ethoxy-5,7-dimethyl-1-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC12CC3(C)CC(C)(CC(OCC)(C3)C1)C2
InChIInChI=1S/C17H26O3/c1-5-13(18)20-17-10-14(3)7-15(4,11-17)9-16(8-14,12-17)19-6-2/h5H,1,6-12H2,2-4H3
InChIKeyPMGIGBFDXXFWIO-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.62
Rot. Bonds4

About (3-ethoxy-5,7-dimethyl-1-adamantyl) prop-2-enoate

(3-ethoxy-5,7-dimethyl-1-adamantyl) prop-2-enoate (PubChem CID 58013619) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (3-ethoxy-5,7-dimethyl-1-adamantyl) prop-2-enoate.

Molecular Properties

Compound Name(3-ethoxy-5,7-dimethyl-1-adamantyl) prop-2-enoate
PubChem CID58013619
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(3-ethoxy-5,7-dimethyl-1-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC12CC3(C)CC(C)(CC(OCC)(C3)C1)C2
InChIInChI=1S/C17H26O3/c1-5-13(18)20-17-10-14(3)7-15(4,11-17)9-16(8-14,12-17)19-6-2/h5H,1,6-12H2,2-4H3
InChIKeyPMGIGBFDXXFWIO-UHFFFAOYSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.62
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 (3-ethoxy-5,7-dimethyl-1-adamantyl) prop-2-enoate?
The IUPAC name of (3-ethoxy-5,7-dimethyl-1-adamantyl) prop-2-enoate (CID 58013619) is (3-ethoxy-5,7-dimethyl-1-adamantyl) prop-2-enoate.
What is the SMILES notation for (3-ethoxy-5,7-dimethyl-1-adamantyl) prop-2-enoate?
The canonical SMILES for (3-ethoxy-5,7-dimethyl-1-adamantyl) prop-2-enoate is C=CC(=O)OC12CC3(C)CC(C)(CC(OCC)(C3)C1)C2.
What is the InChIKey of (3-ethoxy-5,7-dimethyl-1-adamantyl) prop-2-enoate?
The InChIKey is PMGIGBFDXXFWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-13(18)20-17-10-14(3)7-15(4,11-17)9-16(8-14,12-17)19-6-2/h5H,1,6-12H2,2-4H3.
What are the key properties of (3-ethoxy-5,7-dimethyl-1-adamantyl) prop-2-enoate?
(3-ethoxy-5,7-dimethyl-1-adamantyl) prop-2-enoate has a molecular weight of 278.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-5,7-dimethyl-1-adamantyl) prop-2-enoate is sourced from PubChem (CID 58013619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).