dimethyl 2-[2-[4-(dimethylamino)phenyl]prop-2-enyl]-2,4,4-trimethylpentanedioate

C21H31NO4 — CID 177413374

IUPACdimethyl 2-[2-[4-(dimethylamino)phenyl]prop-2-enyl]-2,4,4-trimethylpentanedioate
SMILESC=C(CC(C)(CC(C)(C)C(=O)OC)C(=O)OC)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H31NO4/c1-15(16-9-11-17(12-10-16)22(5)6)13-21(4,19(24)26-8)14-20(2,3)18(23)25-7/h9-12H,1,13-14H2,2-8H3
InChIKeyCWJMPYDCVRXXIK-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.92
Rot. Bonds8

About dimethyl 2-[2-[4-(dimethylamino)phenyl]prop-2-enyl]-2,4,4-trimethylpentanedioate

dimethyl 2-[2-[4-(dimethylamino)phenyl]prop-2-enyl]-2,4,4-trimethylpentanedioate (PubChem CID 177413374) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is dimethyl 2-[2-[4-(dimethylamino)phenyl]prop-2-enyl]-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[4-(dimethylamino)phenyl]prop-2-enyl]-2,4,4-trimethylpentanedioate
PubChem CID177413374
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Namedimethyl 2-[2-[4-(dimethylamino)phenyl]prop-2-enyl]-2,4,4-trimethylpentanedioate
SMILESC=C(CC(C)(CC(C)(C)C(=O)OC)C(=O)OC)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H31NO4/c1-15(16-9-11-17(12-10-16)22(5)6)13-21(4,19(24)26-8)14-20(2,3)18(23)25-7/h9-12H,1,13-14H2,2-8H3
InChIKeyCWJMPYDCVRXXIK-UHFFFAOYSA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[4-(dimethylamino)phenyl]prop-2-enyl]-2,4,4-trimethylpentanedioate?
The IUPAC name of dimethyl 2-[2-[4-(dimethylamino)phenyl]prop-2-enyl]-2,4,4-trimethylpentanedioate (CID 177413374) is dimethyl 2-[2-[4-(dimethylamino)phenyl]prop-2-enyl]-2,4,4-trimethylpentanedioate.
What is the SMILES notation for dimethyl 2-[2-[4-(dimethylamino)phenyl]prop-2-enyl]-2,4,4-trimethylpentanedioate?
The canonical SMILES for dimethyl 2-[2-[4-(dimethylamino)phenyl]prop-2-enyl]-2,4,4-trimethylpentanedioate is C=C(CC(C)(CC(C)(C)C(=O)OC)C(=O)OC)c1ccc(N(C)C)cc1.
What is the InChIKey of dimethyl 2-[2-[4-(dimethylamino)phenyl]prop-2-enyl]-2,4,4-trimethylpentanedioate?
The InChIKey is CWJMPYDCVRXXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-15(16-9-11-17(12-10-16)22(5)6)13-21(4,19(24)26-8)14-20(2,3)18(23)25-7/h9-12H,1,13-14H2,2-8H3.
What are the key properties of dimethyl 2-[2-[4-(dimethylamino)phenyl]prop-2-enyl]-2,4,4-trimethylpentanedioate?
dimethyl 2-[2-[4-(dimethylamino)phenyl]prop-2-enyl]-2,4,4-trimethylpentanedioate has a molecular weight of 361.48 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[4-(dimethylamino)phenyl]prop-2-enyl]-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 177413374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).