(2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid

C13H15ClO2 — CID 115042918

IUPAC(2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)/C(=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H15ClO2/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-8H,1-3H3,(H,15,16)/b11-8+
InChIKeyDNYDJAIKWVNMHG-DHZHZOJOSA-N
MW238.71 g/mol
LogP3.85
Rot. Bonds2

About (2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid

(2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid (PubChem CID 115042918) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is (2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid
PubChem CID115042918
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name(2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)/C(=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H15ClO2/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-8H,1-3H3,(H,15,16)/b11-8+
InChIKeyDNYDJAIKWVNMHG-DHZHZOJOSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.85
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

2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol
CID 70130981
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
(Z)-4-(4-chlorophenyl)-2,2,3-trimethylbut-3-enoic acid
CID 98061190
(E)-4-(4-chlorophenyl)-2,2,3-trimethylbut-3-enoic acid
CID 5384034
2-bromo-3-(4-chlorophenyl)prop-2-enoic acid
CID 4737526
(3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one
CID 139998466
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
(2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid
CID 87902667
(2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid
CID 67317624
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767
2-benzylidene-3,3-dimethylbutanamide
CID 67615260
2-[(4-chlorophenyl)methylidene]pentanoic acid
CID 3248442

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid?
The IUPAC name of (2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid (CID 115042918) is (2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid is CC(C)(C)/C(=C/c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid?
The InChIKey is DNYDJAIKWVNMHG-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-8H,1-3H3,(H,15,16)/b11-8+.
What are the key properties of (2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid?
(2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid has a molecular weight of 238.71 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 115042918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).