3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid

C18H24O6 — CID 141224107

IUPAC3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid
SMILESC=C(C)C(=O)OC12CC3(C)CC(C(=O)O)(C1)CC(C(=O)OC)(C3)C2
InChIInChI=1S/C18H24O6/c1-11(2)12(19)24-18-7-15(3)5-16(9-18,13(20)21)8-17(6-15,10-18)14(22)23-4/h1,5-10H2,2-4H3,(H,20,21)
InChIKeyPCXRUWCRFADBEB-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.46
Rot. Bonds4

About 3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid

3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid (PubChem CID 141224107) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is 3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid
PubChem CID141224107
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid
SMILESC=C(C)C(=O)OC12CC3(C)CC(C(=O)O)(C1)CC(C(=O)OC)(C3)C2
InChIInChI=1S/C18H24O6/c1-11(2)12(19)24-18-7-15(3)5-16(9-18,13(20)21)8-17(6-15,10-18)14(22)23-4/h1,5-10H2,2-4H3,(H,20,21)
InChIKeyPCXRUWCRFADBEB-UHFFFAOYSA-N
XLogP2.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.46
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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Related Compounds

methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 66766601
bis[2-(2-methylprop-2-enoyloxy)ethyl] 5,7-dimethyladamantane-1,3-dicarboxylate
CID 70192127
(3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate
CID 66766618
3,5,7-triacetyloxyadamantane-1-carboxylic acid
CID 22463612
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
dimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate
CID 141091731
3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 160590936
methyl 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 10796998
7-acetyladamantane-1,3,5-tricarboxylic acid
CID 18323311
(3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate
CID 66766721
3-[(3,5-dihydroxy-7-methyl-1-adamantyl)oxy]but-3-en-2-one
CID 141455412
5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid
CID 175603285

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid (CID 141224107) is 3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid is C=C(C)C(=O)OC12CC3(C)CC(C(=O)O)(C1)CC(C(=O)OC)(C3)C2.
What is the InChIKey of 3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid?
The InChIKey is PCXRUWCRFADBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-11(2)12(19)24-18-7-15(3)5-16(9-18,13(20)21)8-17(6-15,10-18)14(22)23-4/h1,5-10H2,2-4H3,(H,20,21).
What are the key properties of 3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid?
3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid has a molecular weight of 336.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid is sourced from PubChem (CID 141224107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).