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

C23H34O6 — CID 22389984

IUPAC(2-methyl-2-adamantyl) prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=CC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H20O2.C5H8O2.C4H6O2/c1-3-13(15)16-14(2)11-5-9-4-10(7-11)8-12(14)6-9;1-4(2)5(6)7-3;1-3(2)4(5)6/h3,9-12H,1,4-8H2,2H3;1H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyHBFUSLPMHGVYRH-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.31
Rot. Bonds4

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

(2-methyl-2-adamantyl) prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 22389984) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID22389984
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name(2-methyl-2-adamantyl) prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=CC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H20O2.C5H8O2.C4H6O2/c1-3-13(15)16-14(2)11-5-9-4-10(7-11)8-12(14)6-9;1-4(2)5(6)7-3;1-3(2)4(5)6/h3,9-12H,1,4-8H2,2H3;1H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyHBFUSLPMHGVYRH-UHFFFAOYSA-N
XLogP4.31
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.31
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-methyl-2-adamantyl) prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of (2-methyl-2-adamantyl) prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 22389984) is (2-methyl-2-adamantyl) prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for (2-methyl-2-adamantyl) prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for (2-methyl-2-adamantyl) prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC.C=CC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is HBFUSLPMHGVYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C5H8O2.C4H6O2/c1-3-13(15)16-14(2)11-5-9-4-10(7-11)8-12(14)6-9;1-4(2)5(6)7-3;1-3(2)4(5)6/h3,9-12H,1,4-8H2,2H3;1H2,2-3H3;1H2,2H3,(H,5,6).
What are the key properties of (2-methyl-2-adamantyl) prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
(2-methyl-2-adamantyl) prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 406.52 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 22389984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).