(2-ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid

C22H32O6 — CID 22385464

IUPAC(2-ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OC.C=CC(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H22O2.C4H6O2.C3H4O2/c1-3-14(16)17-15(4-2)12-6-10-5-11(8-12)9-13(15)7-10;1-3-4(5)6-2;1-2-3(4)5/h3,10-13H,1,4-9H2,2H3;3H,1H2,2H3;2H,1H2,(H,4,5)
InChIKeyVKHYVSDHDCMZGR-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.92
Rot. Bonds5

About (2-ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid

(2-ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid (PubChem CID 22385464) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
PubChem CID22385464
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name(2-ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OC.C=CC(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H22O2.C4H6O2.C3H4O2/c1-3-14(16)17-15(4-2)12-6-10-5-11(8-12)9-13(15)7-10;1-3-4(5)6-2;1-2-3(4)5/h3,10-13H,1,4-9H2,2H3;3H,1H2,2H3;2H,1H2,(H,4,5)
InChIKeyVKHYVSDHDCMZGR-UHFFFAOYSA-N
XLogP3.92
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2-ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid?
The IUPAC name of (2-ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid (CID 22385464) is (2-ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for (2-ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for (2-ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid is C=CC(=O)O.C=CC(=O)OC.C=CC(=O)OC1(CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid?
The InChIKey is VKHYVSDHDCMZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C4H6O2.C3H4O2/c1-3-14(16)17-15(4-2)12-6-10-5-11(8-12)9-13(15)7-10;1-3-4(5)6-2;1-2-3(4)5/h3,10-13H,1,4-9H2,2H3;3H,1H2,2H3;2H,1H2,(H,4,5).
What are the key properties of (2-ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid?
(2-ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid has a molecular weight of 392.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 22385464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).