(E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid

C16H21NO4 — CID 60961872

IUPAC(E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C)c1OCCC(=O)N(C)C
InChIInChI=1S/C16H21NO4/c1-11-9-13(5-6-15(19)20)10-12(2)16(11)21-8-7-14(18)17(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,19,20)/b6-5+
InChIKeyMQQZFKKBOCLHKX-AATRIKPKSA-N
MW291.35 g/mol
LogP2.26
Rot. Bonds6

About (E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid

(E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid (PubChem CID 60961872) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid
PubChem CID60961872
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C)c1OCCC(=O)N(C)C
InChIInChI=1S/C16H21NO4/c1-11-9-13(5-6-15(19)20)10-12(2)16(11)21-8-7-14(18)17(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,19,20)/b6-5+
InChIKeyMQQZFKKBOCLHKX-AATRIKPKSA-N
XLogP2.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115962441
3-[3,5-dimethyl-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905054
(E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957323
3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 77073912
3-[3,5-dimethyl-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 74580384
(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 54939528
(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 43312316
3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983670
(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516859
(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 22134792
(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80636611
3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid
CID 79887511

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid (CID 60961872) is (E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cc(C)c1OCCC(=O)N(C)C.
What is the InChIKey of (E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid?
The InChIKey is MQQZFKKBOCLHKX-AATRIKPKSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-9-13(5-6-15(19)20)10-12(2)16(11)21-8-7-14(18)17(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,19,20)/b6-5+.
What are the key properties of (E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid?
(E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid is sourced from PubChem (CID 60961872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).