(Z)-3-(dimethylamino)-2-(3,5-dimethylphenoxy)prop-2-enal

C13H17NO2 — CID 125487477

IUPAC(Z)-3-(dimethylamino)-2-(3,5-dimethylphenoxy)prop-2-enal
SMILESCc1cc(C)cc(O/C(C=O)=C\N(C)C)c1
InChIInChI=1S/C13H17NO2/c1-10-5-11(2)7-12(6-10)16-13(9-15)8-14(3)4/h5-9H,1-4H3/b13-8-
InChIKeyVFENIYCFXTVIBT-JYRVWZFOSA-N
MW219.28 g/mol
LogP2.28
Rot. Bonds4

About (Z)-3-(dimethylamino)-2-(3,5-dimethylphenoxy)prop-2-enal

(Z)-3-(dimethylamino)-2-(3,5-dimethylphenoxy)prop-2-enal (PubChem CID 125487477) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-(3,5-dimethylphenoxy)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-(3,5-dimethylphenoxy)prop-2-enal
PubChem CID125487477
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(Z)-3-(dimethylamino)-2-(3,5-dimethylphenoxy)prop-2-enal
SMILESCc1cc(C)cc(O/C(C=O)=C\N(C)C)c1
InChIInChI=1S/C13H17NO2/c1-10-5-11(2)7-12(6-10)16-13(9-15)8-14(3)4/h5-9H,1-4H3/b13-8-
InChIKeyVFENIYCFXTVIBT-JYRVWZFOSA-N
XLogP2.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-2-(3,5-dimethylphenoxy)prop-2-enal?
The IUPAC name of (Z)-3-(dimethylamino)-2-(3,5-dimethylphenoxy)prop-2-enal (CID 125487477) is (Z)-3-(dimethylamino)-2-(3,5-dimethylphenoxy)prop-2-enal.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-(3,5-dimethylphenoxy)prop-2-enal?
The canonical SMILES for (Z)-3-(dimethylamino)-2-(3,5-dimethylphenoxy)prop-2-enal is Cc1cc(C)cc(O/C(C=O)=C\N(C)C)c1.
What is the InChIKey of (Z)-3-(dimethylamino)-2-(3,5-dimethylphenoxy)prop-2-enal?
The InChIKey is VFENIYCFXTVIBT-JYRVWZFOSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-5-11(2)7-12(6-10)16-13(9-15)8-14(3)4/h5-9H,1-4H3/b13-8-.
What are the key properties of (Z)-3-(dimethylamino)-2-(3,5-dimethylphenoxy)prop-2-enal?
(Z)-3-(dimethylamino)-2-(3,5-dimethylphenoxy)prop-2-enal has a molecular weight of 219.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-2-(3,5-dimethylphenoxy)prop-2-enal is sourced from PubChem (CID 125487477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).