methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

C19H28O5 — CID 66766601

IUPACmethyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3(C)CC(COC)(C1)CC(C(=O)OC)(C3)C2
InChIInChI=1S/C19H28O5/c1-13(2)14(20)24-19-8-16(3)6-17(10-19,12-22-4)9-18(7-16,11-19)15(21)23-5/h1,6-12H2,2-5H3
InChIKeyPFSKDDRIHBFNMJ-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.02
Rot. Bonds5

About methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (PubChem CID 66766601) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
PubChem CID66766601
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Namemethyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3(C)CC(COC)(C1)CC(C(=O)OC)(C3)C2
InChIInChI=1S/C19H28O5/c1-13(2)14(20)24-19-8-16(3)6-17(10-19,12-22-4)9-18(7-16,11-19)15(21)23-5/h1,6-12H2,2-5H3
InChIKeyPFSKDDRIHBFNMJ-UHFFFAOYSA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
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 methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The IUPAC name of methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (CID 66766601) is methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The canonical SMILES for methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is C=C(C)C(=O)OC12CC3(C)CC(COC)(C1)CC(C(=O)OC)(C3)C2.
What is the InChIKey of methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The InChIKey is PFSKDDRIHBFNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-13(2)14(20)24-19-8-16(3)6-17(10-19,12-22-4)9-18(7-16,11-19)15(21)23-5/h1,6-12H2,2-5H3.
What are the key properties of methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 66766601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).