azane;ethyl 2,4,4-trimethylpent-2-enoate

C10H21NO2 — CID 175378002

IUPACazane;ethyl 2,4,4-trimethylpent-2-enoate
SMILESCCOC(=O)C(C)=CC(C)(C)C.N
InChIInChI=1S/C10H18O2.H3N/c1-6-12-9(11)8(2)7-10(3,4)5;/h7H,6H2,1-5H3;1H3
InChIKeyVPTSHAQAQXNZSR-UHFFFAOYSA-N
MW187.28 g/mol
LogP2.70
Rot. Bonds2

About azane;ethyl 2,4,4-trimethylpent-2-enoate

azane;ethyl 2,4,4-trimethylpent-2-enoate (PubChem CID 175378002) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is azane;ethyl 2,4,4-trimethylpent-2-enoate.

Molecular Properties

Compound Nameazane;ethyl 2,4,4-trimethylpent-2-enoate
PubChem CID175378002
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Nameazane;ethyl 2,4,4-trimethylpent-2-enoate
SMILESCCOC(=O)C(C)=CC(C)(C)C.N
InChIInChI=1S/C10H18O2.H3N/c1-6-12-9(11)8(2)7-10(3,4)5;/h7H,6H2,1-5H3;1H3
InChIKeyVPTSHAQAQXNZSR-UHFFFAOYSA-N
XLogP2.70
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze azane;ethyl 2,4,4-trimethylpent-2-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

ethyl 2,4,4-trimethylhept-2-enoate
CID 163813767
ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate
CID 145266780
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
ethyl (E)-2-methylpent-2-enoate
CID 6436311
ethyl 2-methyl-3-silylprop-2-enoate
CID 173118701
propyl 4,4,4-trihydroxy-2-methylbut-2-enoate
CID 174502938
ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575
ethyl (E)-4-bromo-2-methylbut-2-enoate;methane
CID 158230787
azane;ethyl 4-amino-2-methylhex-2-enoate
CID 173072927
ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 102101774
2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate
CID 173081152

Frequently Asked Questions

What is the IUPAC name of azane;ethyl 2,4,4-trimethylpent-2-enoate?
The IUPAC name of azane;ethyl 2,4,4-trimethylpent-2-enoate (CID 175378002) is azane;ethyl 2,4,4-trimethylpent-2-enoate.
What is the SMILES notation for azane;ethyl 2,4,4-trimethylpent-2-enoate?
The canonical SMILES for azane;ethyl 2,4,4-trimethylpent-2-enoate is CCOC(=O)C(C)=CC(C)(C)C.N.
What is the InChIKey of azane;ethyl 2,4,4-trimethylpent-2-enoate?
The InChIKey is VPTSHAQAQXNZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.H3N/c1-6-12-9(11)8(2)7-10(3,4)5;/h7H,6H2,1-5H3;1H3.
What are the key properties of azane;ethyl 2,4,4-trimethylpent-2-enoate?
azane;ethyl 2,4,4-trimethylpent-2-enoate has a molecular weight of 187.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethyl 2,4,4-trimethylpent-2-enoate is sourced from PubChem (CID 175378002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).