methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate

C18H25NO2 — CID 140644648

IUPACmethyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/C12CC3(C)CC(C)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C18H25NO2/c1-13(14(20)21-4)5-17-7-15(2)6-16(3,8-17)10-18(9-15,11-17)12-19/h5H,6-11H2,1-4H3/b13-5+
InChIKeyUKVMXYMOPGGATI-WLRTZDKTSA-N
MW287.40 g/mol
LogP4.00
Rot. Bonds2

About methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate

methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate (PubChem CID 140644648) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate
PubChem CID140644648
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Namemethyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/C12CC3(C)CC(C)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C18H25NO2/c1-13(14(20)21-4)5-17-7-15(2)6-16(3,8-17)10-18(9-15,11-17)12-19/h5H,6-11H2,1-4H3/b13-5+
InChIKeyUKVMXYMOPGGATI-WLRTZDKTSA-N
XLogP4.00
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyano-5-hydroxy-7-methyl-1-adamantyl)-2-methylprop-2-enoic acid
CID 68910903
methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate
CID 140644663
(3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate
CID 66766618
methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate
CID 57482899
methyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate
CID 13426363
methyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate
CID 103256597
methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate
CID 101164622
3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid
CID 87360864
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate (CID 140644648) is methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate is COC(=O)/C(C)=C/C12CC3(C)CC(C)(CC(C#N)(C3)C1)C2.
What is the InChIKey of methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate?
The InChIKey is UKVMXYMOPGGATI-WLRTZDKTSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13(14(20)21-4)5-17-7-15(2)6-16(3,8-17)10-18(9-15,11-17)12-19/h5H,6-11H2,1-4H3/b13-5+.
What are the key properties of methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate?
methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate has a molecular weight of 287.40 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate is sourced from PubChem (CID 140644648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).