(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate

C15H22O3 — CID 58844074

IUPAC(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(C)C2CC3CC1CC(OC)(C3)C2
InChIInChI=1S/C15H22O3/c1-4-13(16)18-14(2)11-5-10-6-12(14)9-15(7-10,8-11)17-3/h4,10-12H,1,5-9H2,2-3H3
InChIKeyVGUYVNKXXZANIV-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.70
Rot. Bonds3

About (5-methoxy-2-methyl-2-adamantyl) prop-2-enoate

(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate (PubChem CID 58844074) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (5-methoxy-2-methyl-2-adamantyl) prop-2-enoate.

Molecular Properties

Compound Name(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate
PubChem CID58844074
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(C)C2CC3CC1CC(OC)(C3)C2
InChIInChI=1S/C15H22O3/c1-4-13(16)18-14(2)11-5-10-6-12(14)9-15(7-10,8-11)17-3/h4,10-12H,1,5-9H2,2-3H3
InChIKeyVGUYVNKXXZANIV-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.70
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 (5-methoxy-2-methyl-2-adamantyl) prop-2-enoate?
The IUPAC name of (5-methoxy-2-methyl-2-adamantyl) prop-2-enoate (CID 58844074) is (5-methoxy-2-methyl-2-adamantyl) prop-2-enoate.
What is the SMILES notation for (5-methoxy-2-methyl-2-adamantyl) prop-2-enoate?
The canonical SMILES for (5-methoxy-2-methyl-2-adamantyl) prop-2-enoate is C=CC(=O)OC1(C)C2CC3CC1CC(OC)(C3)C2.
What is the InChIKey of (5-methoxy-2-methyl-2-adamantyl) prop-2-enoate?
The InChIKey is VGUYVNKXXZANIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-13(16)18-14(2)11-5-10-6-12(14)9-15(7-10,8-11)17-3/h4,10-12H,1,5-9H2,2-3H3.
What are the key properties of (5-methoxy-2-methyl-2-adamantyl) prop-2-enoate?
(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate has a molecular weight of 250.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2-methyl-2-adamantyl) prop-2-enoate is sourced from PubChem (CID 58844074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).