(Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid

C13H14Cl2O2 — CID 82093437

IUPAC(Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid
SMILESCC(C)/C(=C\C(=O)O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2O2/c1-8(2)10(6-13(16)17)5-9-3-4-11(14)7-12(9)15/h3-4,6-8H,5H2,1-2H3,(H,16,17)/b10-6-
InChIKeyPRIHJFYUXKCKSZ-POHAHGRESA-N
MW273.16 g/mol
LogP4.20
Rot. Bonds4

About (Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid

(Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid (PubChem CID 82093437) has the molecular formula C13H14Cl2O2 and a molecular weight of 273.16 g/mol. Its IUPAC name is (Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid
PubChem CID82093437
Molecular FormulaC13H14Cl2O2
Molecular Weight273.16 g/mol
Exact Mass272.04
IUPAC Name(Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid
SMILESCC(C)/C(=C\C(=O)O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2O2/c1-8(2)10(6-13(16)17)5-9-3-4-11(14)7-12(9)15/h3-4,6-8H,5H2,1-2H3,(H,16,17)/b10-6-
InChIKeyPRIHJFYUXKCKSZ-POHAHGRESA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid
CID 82092658
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 103455227
4-amino-1-(2,4-dichlorophenyl)-3-methylbutan-2-one
CID 116564374
4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid
CID 81008936
4-amino-1-(2,4-dichlorophenyl)-3-methylpentan-2-one
CID 116612120
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 62675142
5-amino-1-(2,4-dichlorophenyl)hexan-2-one
CID 116571543
1-(2,4-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967176
2-(2,4-dichlorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 43418876
2-[(2,4-dichlorophenyl)methyl-methylamino]propanoic acid
CID 62638137
3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116553435

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid?
The IUPAC name of (Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid (CID 82093437) is (Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid.
What is the SMILES notation for (Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid?
The canonical SMILES for (Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid is CC(C)/C(=C\C(=O)O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid?
The InChIKey is PRIHJFYUXKCKSZ-POHAHGRESA-N. The full InChI is InChI=1S/C13H14Cl2O2/c1-8(2)10(6-13(16)17)5-9-3-4-11(14)7-12(9)15/h3-4,6-8H,5H2,1-2H3,(H,16,17)/b10-6-.
What are the key properties of (Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid?
(Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid has a molecular weight of 273.16 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid is sourced from PubChem (CID 82093437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).