[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate

C20H30O4 — CID 59637731

IUPAC[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC(C)(C)CCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30O4/c1-13(2)17(21)24-19(3,4)5-6-23-18(22)20-10-14-7-15(11-20)9-16(8-14)12-20/h14-16H,1,5-12H2,2-4H3
InChIKeyQKLBJABQIIGOTR-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.03
Rot. Bonds6

About [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate

[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate (PubChem CID 59637731) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
PubChem CID59637731
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC(C)(C)CCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30O4/c1-13(2)17(21)24-19(3,4)5-6-23-18(22)20-10-14-7-15(11-20)9-16(8-14)12-20/h14-16H,1,5-12H2,2-4H3
InChIKeyQKLBJABQIIGOTR-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.03
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

[3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate
CID 163877430
[4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate
CID 139934567
[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate
CID 15476348
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate
CID 122501794
(2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate
CID 59945043
(4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate
CID 138517824
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
[1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate
CID 166475624
2,5,5-trimethylhexan-2-yl 2-methylprop-2-enoate
CID 88557517
[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate?
The IUPAC name of [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate (CID 59637731) is [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate.
What is the SMILES notation for [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate?
The canonical SMILES for [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate is C=C(C)C(=O)OC(C)(C)CCOC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate?
The InChIKey is QKLBJABQIIGOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-13(2)17(21)24-19(3,4)5-6-23-18(22)20-10-14-7-15(11-20)9-16(8-14)12-20/h14-16H,1,5-12H2,2-4H3.
What are the key properties of [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate?
[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate is sourced from PubChem (CID 59637731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).