dimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate

C19H26O6 — CID 141091731

IUPACdimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate
SMILESC=CC(=O)OCC12CC3(C)CC(C(=O)OC)(C1)CC(C(=O)OC)(C3)C2
InChIInChI=1S/C19H26O6/c1-5-13(20)25-12-17-6-16(2)7-18(9-17,14(21)23-3)11-19(8-16,10-17)15(22)24-4/h5H,1,6-12H2,2-4H3
InChIKeyPQSYXDIHJJTDIQ-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.41
Rot. Bonds5

About dimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate

dimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate (PubChem CID 141091731) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is dimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate
PubChem CID141091731
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Namedimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate
SMILESC=CC(=O)OCC12CC3(C)CC(C(=O)OC)(C1)CC(C(=O)OC)(C3)C2
InChIInChI=1S/C19H26O6/c1-5-13(20)25-12-17-6-16(2)7-18(9-17,14(21)23-3)11-19(8-16,10-17)15(22)24-4/h5H,1,6-12H2,2-4H3
InChIKeyPQSYXDIHJJTDIQ-UHFFFAOYSA-N
XLogP2.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 66766601
methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 10796998
(3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate
CID 154970486
[3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate
CID 4192750
(1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate
CID 59609109
(3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate
CID 141258730
[2-[(3,5-dimethyladamantane-1-carbonyl)oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3,5-dimethyladamantane-1-carboxylate
CID 90912106
3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid
CID 141224107
(2,3-dimethyloxetan-2-yl)methyl prop-2-enoate
CID 174904859
methyl 3-(chlorosulfonylmethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 137394034
(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate
CID 71325039
bis[2-(2-methylprop-2-enoyloxy)ethyl] 5,7-dimethyladamantane-1,3-dicarboxylate
CID 70192127

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate (CID 141091731) is dimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate is C=CC(=O)OCC12CC3(C)CC(C(=O)OC)(C1)CC(C(=O)OC)(C3)C2.
What is the InChIKey of dimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate?
The InChIKey is PQSYXDIHJJTDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-5-13(20)25-12-17-6-16(2)7-18(9-17,14(21)23-3)11-19(8-16,10-17)15(22)24-4/h5H,1,6-12H2,2-4H3.
What are the key properties of dimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate?
dimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate has a molecular weight of 350.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate is sourced from PubChem (CID 141091731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).