methyl 2-(dimethylamino)-3-methylpent-4-enoate

C9H17NO2 — CID 10702320

IUPACmethyl 2-(dimethylamino)-3-methylpent-4-enoate
SMILESC=CC(C)C(C(=O)OC)N(C)C
InChIInChI=1S/C9H17NO2/c1-6-7(2)8(10(3)4)9(11)12-5/h6-8H,1H2,2-5H3
InChIKeyJDBBTHIUJJTHKT-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.91
Rot. Bonds4

About methyl 2-(dimethylamino)-3-methylpent-4-enoate

methyl 2-(dimethylamino)-3-methylpent-4-enoate (PubChem CID 10702320) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 2-(dimethylamino)-3-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(dimethylamino)-3-methylpent-4-enoate
PubChem CID10702320
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 2-(dimethylamino)-3-methylpent-4-enoate
SMILESC=CC(C)C(C(=O)OC)N(C)C
InChIInChI=1S/C9H17NO2/c1-6-7(2)8(10(3)4)9(11)12-5/h6-8H,1H2,2-5H3
InChIKeyJDBBTHIUJJTHKT-UHFFFAOYSA-N
XLogP0.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylamino)-3-methylpent-4-enoate?
The IUPAC name of methyl 2-(dimethylamino)-3-methylpent-4-enoate (CID 10702320) is methyl 2-(dimethylamino)-3-methylpent-4-enoate.
What is the SMILES notation for methyl 2-(dimethylamino)-3-methylpent-4-enoate?
The canonical SMILES for methyl 2-(dimethylamino)-3-methylpent-4-enoate is C=CC(C)C(C(=O)OC)N(C)C.
What is the InChIKey of methyl 2-(dimethylamino)-3-methylpent-4-enoate?
The InChIKey is JDBBTHIUJJTHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6-7(2)8(10(3)4)9(11)12-5/h6-8H,1H2,2-5H3.
What are the key properties of methyl 2-(dimethylamino)-3-methylpent-4-enoate?
methyl 2-(dimethylamino)-3-methylpent-4-enoate has a molecular weight of 171.24 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylamino)-3-methylpent-4-enoate is sourced from PubChem (CID 10702320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).