2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate

C24H36O4 — CID 90787620

IUPAC2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)C12CC3CC(C1)CC(C(C)(C)OC(=O)C(=C)C)(C3)C2
InChIInChI=1S/C24H36O4/c1-15(2)20(25)27-13-17(5)23-9-18-8-19(10-23)12-24(11-18,14-23)22(6,7)28-21(26)16(3)4/h17-19H,1,3,8-14H2,2,4-7H3
InChIKeyJPXRNFILQNVOPS-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.23
Rot. Bonds7

About 2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate

2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate (PubChem CID 90787620) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate
PubChem CID90787620
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)C12CC3CC(C1)CC(C(C)(C)OC(=O)C(=C)C)(C3)C2
InChIInChI=1S/C24H36O4/c1-15(2)20(25)27-13-17(5)23-9-18-8-19(10-23)12-24(11-18,14-23)22(6,7)28-21(26)16(3)4/h17-19H,1,3,8-14H2,2,4-7H3
InChIKeyJPXRNFILQNVOPS-UHFFFAOYSA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate
CID 129253151
2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 58491402
bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
CID 70192145
3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid
CID 156682356
2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate
CID 163899012
[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 58491431
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxyadamantane-1-carboxylate
CID 118892950
[2-[2-[2-(1-adamantyl)propan-2-yloxy]ethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106017
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
2-(1-adamantyl)propyl prop-2-enoate
CID 141274078
[2-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 19428958
3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid
CID 170442801

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate (CID 90787620) is 2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)C12CC3CC(C1)CC(C(C)(C)OC(=O)C(=C)C)(C3)C2.
What is the InChIKey of 2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate?
The InChIKey is JPXRNFILQNVOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-15(2)20(25)27-13-17(5)23-9-18-8-19(10-23)12-24(11-18,14-23)22(6,7)28-21(26)16(3)4/h17-19H,1,3,8-14H2,2,4-7H3.
What are the key properties of 2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate?
2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate has a molecular weight of 388.55 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 90787620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).