(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate

C20H30O4 — CID 69439306

IUPAC(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OC(CC)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H30O4/c1-5-17(23-18(21)12(3)4)19(22)24-20(6-2)15-8-13-7-14(10-15)11-16(20)9-13/h13-17H,3,5-11H2,1-2,4H3
InChIKeyFFSRHZKTQCFOFS-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.03
Rot. Bonds6

About (2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate

(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 69439306) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate
PubChem CID69439306
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OC(CC)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H30O4/c1-5-17(23-18(21)12(3)4)19(22)24-20(6-2)15-8-13-7-14(10-15)11-16(20)9-13/h13-17H,3,5-11H2,1-2,4H3
InChIKeyFFSRHZKTQCFOFS-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

[1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 58106035
methyl 2-(2-methylprop-2-enoyloxy)butanoate
CID 88580256
[4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate
CID 58527968
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705
[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylpropanoate
CID 66819764
3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate
CID 67522933
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
[2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate
CID 59999980
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate
CID 91269774
2-(1-adamantyloxy)ethyl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) prop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) prop-2-enoate
CID 160859633
(2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate
CID 58734760

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate (CID 69439306) is (2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OC(CC)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is FFSRHZKTQCFOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-17(23-18(21)12(3)4)19(22)24-20(6-2)15-8-13-7-14(10-15)11-16(20)9-13/h13-17H,3,5-11H2,1-2,4H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate?
(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate 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 (2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 69439306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).