(2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate

C22H32O4 — CID 173468048

IUPAC(2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate
SMILESC=C(C)C(=O)O/C(C)=C/C(C)C(=O)OC1(C)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C22H32O4/c1-13(2)19(23)25-15(4)7-14(3)20(24)26-22(6)17-8-16-9-18(22)12-21(5,10-16)11-17/h7,14,16-18H,1,8-12H2,2-6H3/b15-7+
InChIKeyWTGRODYLLSBDEN-VIZOYTHASA-N
MW360.49 g/mol
LogP4.79
Rot. Bonds5

About (2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate

(2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate (PubChem CID 173468048) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate.

Molecular Properties

Compound Name(2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate
PubChem CID173468048
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate
SMILESC=C(C)C(=O)O/C(C)=C/C(C)C(=O)OC1(C)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C22H32O4/c1-13(2)19(23)25-15(4)7-14(3)20(24)26-22(6)17-8-16-9-18(22)12-21(5,10-16)11-17/h7,14,16-18H,1,8-12H2,2-6H3/b15-7+
InChIKeyWTGRODYLLSBDEN-VIZOYTHASA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dimethyl-2-adamantyl) prop-2-enoate
CID 58844013
[2-[(2-butan-2-yl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(2-butan-2-yl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(2,5-dimethyl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[3-[(2,5-dimethyl-2-adamantyl)oxy]-3-oxopropyl] 2-methylprop-2-enoate;[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;methane
CID 159534250
(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734607
(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate
CID 69439306
(2-methyl-2-adamantyl) 2,3-dimethylbutanoate
CID 20756287
hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate
CID 162080101
(2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate
CID 69442328
(1-hydroxy-2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
CID 66766626
[1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 58106035
[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 59326423
(2-methyl-2-adamantyl) 2-fluoroprop-2-enoate
CID 58662880
[2-[(2-butan-2-yl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(2,5-dimethyl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[3-[(2,5-dimethyl-2-adamantyl)oxy]-3-oxopropyl] 2-methylprop-2-enoate;[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(2-ethyl-5-methyl-2-adamantyl) 4-prop-2-enoyloxybutanoate;methane;[2-[(5-methyl-2-propan-2-yl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-methyl-2-propyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methyl-2-propyl-2-adamantyl) 3-prop-2-enoyloxypropanoate
CID 157468001

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate?
The IUPAC name of (2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate (CID 173468048) is (2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate.
What is the SMILES notation for (2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate?
The canonical SMILES for (2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate is C=C(C)C(=O)O/C(C)=C/C(C)C(=O)OC1(C)C2CC3CC1CC(C)(C3)C2.
What is the InChIKey of (2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate?
The InChIKey is WTGRODYLLSBDEN-VIZOYTHASA-N. The full InChI is InChI=1S/C22H32O4/c1-13(2)19(23)25-15(4)7-14(3)20(24)26-22(6)17-8-16-9-18(22)12-21(5,10-16)11-17/h7,14,16-18H,1,8-12H2,2-6H3/b15-7+.
What are the key properties of (2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate?
(2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate has a molecular weight of 360.49 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-2-adamantyl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate is sourced from PubChem (CID 173468048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).