(E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid

C15H19ClO3 — CID 83958664

IUPAC(E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid
SMILESCCCOc1cc(C)c(Cl)c(C)c1/C(C)=C/C(=O)O
InChIInChI=1S/C15H19ClO3/c1-5-6-19-12-7-10(3)15(16)11(4)14(12)9(2)8-13(17)18/h7-8H,5-6H2,1-4H3,(H,17,18)/b9-8+
InChIKeyMETZEJZEOMITRB-CMDGGOBGSA-N
MW282.77 g/mol
LogP4.23
Rot. Bonds5

About (E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid

(E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid (PubChem CID 83958664) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is (E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid
PubChem CID83958664
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Name(E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid
SMILESCCCOc1cc(C)c(Cl)c(C)c1/C(C)=C/C(=O)O
InChIInChI=1S/C15H19ClO3/c1-5-6-19-12-7-10(3)15(16)11(4)14(12)9(2)8-13(17)18/h7-8H,5-6H2,1-4H3,(H,17,18)/b9-8+
InChIKeyMETZEJZEOMITRB-CMDGGOBGSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid
CID 83958665
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone
CID 82053373
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-piperidin-1-ylethanone
CID 82053366
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid
CID 83958660
(3-chloro-2,4-dimethyl-6-propoxyphenyl)-pyrrolidin-2-ylmethanone
CID 82553105
3-chloro-2,4-dimethyl-6-propoxyaniline
CID 82053375
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid
CID 83958661
2-chloro-6-methyl-4-propoxypyridine-3-carboxylic acid
CID 87496679
(E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
CID 82285492
2-(3-chloro-2,4-dimethyl-6-propoxyphenyl)ethanamine
CID 82053378
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butan-2-amine
CID 170890034
3-chloro-2,5-dimethyl-6-propoxybenzoic acid
CID 82266755

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid (CID 83958664) is (E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid is CCCOc1cc(C)c(Cl)c(C)c1/C(C)=C/C(=O)O.
What is the InChIKey of (E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid?
The InChIKey is METZEJZEOMITRB-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-5-6-19-12-7-10(3)15(16)11(4)14(12)9(2)8-13(17)18/h7-8H,5-6H2,1-4H3,(H,17,18)/b9-8+.
What are the key properties of (E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid?
(E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid has a molecular weight of 282.77 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 83958664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).