[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate

C15H19NO3 — CID 130281315

IUPAC[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(/C=C/C(=O)N(C)C)cc1C
InChIInChI=1S/C15H19NO3/c1-10-8-13(6-7-14(18)16(4)5)9-11(2)15(10)19-12(3)17/h6-9H,1-5H3/b7-6+
InChIKeyDTEMPYAQSHSRGM-VOTSOKGWSA-N
MW261.32 g/mol
LogP2.33
Rot. Bonds3

About [4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate

[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate (PubChem CID 130281315) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is [4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate
PubChem CID130281315
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(/C=C/C(=O)N(C)C)cc1C
InChIInChI=1S/C15H19NO3/c1-10-8-13(6-7-14(18)16(4)5)9-11(2)15(10)19-12(3)17/h6-9H,1-5H3/b7-6+
InChIKeyDTEMPYAQSHSRGM-VOTSOKGWSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
CID 22134835
3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123
[2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate
CID 147597388
ethyl 5-(4-acetyloxy-3,5-dimethylphenyl)pent-4-enoate
CID 71413805
[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 123248209
(2-acetyloxy-5-formyl-3-methylphenyl) acetate
CID 57482558
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
[6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
CID 118564243
(Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid
CID 154640312
(E)-3-(6-methoxynaphthalen-2-yl)-N,N-dimethylprop-2-enamide
CID 39001200
2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
CID 118564244
(E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid
CID 60961872

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate?
The IUPAC name of [4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate (CID 130281315) is [4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate.
What is the SMILES notation for [4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate?
The canonical SMILES for [4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate is CC(=O)Oc1c(C)cc(/C=C/C(=O)N(C)C)cc1C.
What is the InChIKey of [4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate?
The InChIKey is DTEMPYAQSHSRGM-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10-8-13(6-7-14(18)16(4)5)9-11(2)15(10)19-12(3)17/h6-9H,1-5H3/b7-6+.
What are the key properties of [4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate?
[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate has a molecular weight of 261.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate is sourced from PubChem (CID 130281315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).