4-(chloromethyl)-2-phenylhex-3-enoic acid

C13H15ClO2 — CID 78103592

IUPAC4-(chloromethyl)-2-phenylhex-3-enoic acid
SMILESCCC(=CC(C(=O)O)c1ccccc1)CCl
InChIInChI=1S/C13H15ClO2/c1-2-10(9-14)8-12(13(15)16)11-6-4-3-5-7-11/h3-8,12H,2,9H2,1H3,(H,15,16)
InChIKeyGDHFAYDJORZKFQ-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.43
Rot. Bonds5

About 4-(chloromethyl)-2-phenylhex-3-enoic acid

4-(chloromethyl)-2-phenylhex-3-enoic acid (PubChem CID 78103592) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 4-(chloromethyl)-2-phenylhex-3-enoic acid.

Molecular Properties

Compound Name4-(chloromethyl)-2-phenylhex-3-enoic acid
PubChem CID78103592
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name4-(chloromethyl)-2-phenylhex-3-enoic acid
SMILESCCC(=CC(C(=O)O)c1ccccc1)CCl
InChIInChI=1S/C13H15ClO2/c1-2-10(9-14)8-12(13(15)16)11-6-4-3-5-7-11/h3-8,12H,2,9H2,1H3,(H,15,16)
InChIKeyGDHFAYDJORZKFQ-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-phenylpent-3-enoic acid
CID 10559580
(2R)-2,4-diphenylbut-3-enoic acid
CID 3246496
5-methyl-3-phenylhex-4-en-2-one
CID 10559533
1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one
CID 141465013
2,5-dimethyl-4-phenylhexa-2,5-dienoic acid
CID 67162533
3-oxo-2-phenylpropanoate
CID 18187381
4-oxo-2-phenylhexanoic acid
CID 13284198
1-chloro-4-phenylpent-3-en-2-one
CID 88656703
2-phenyl-3-(triphenyl-λ5-phosphanylidene)propanoic acid
CID 54136290
(3S)-3-phenylpentanoyl chloride
CID 42074098
1-(2-methylphenyl)-1-phenylpentan-3-one
CID 102348296
oxalic acid;1-phenylpropylbenzene
CID 67824543

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-phenylhex-3-enoic acid?
The IUPAC name of 4-(chloromethyl)-2-phenylhex-3-enoic acid (CID 78103592) is 4-(chloromethyl)-2-phenylhex-3-enoic acid.
What is the SMILES notation for 4-(chloromethyl)-2-phenylhex-3-enoic acid?
The canonical SMILES for 4-(chloromethyl)-2-phenylhex-3-enoic acid is CCC(=CC(C(=O)O)c1ccccc1)CCl.
What is the InChIKey of 4-(chloromethyl)-2-phenylhex-3-enoic acid?
The InChIKey is GDHFAYDJORZKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-2-10(9-14)8-12(13(15)16)11-6-4-3-5-7-11/h3-8,12H,2,9H2,1H3,(H,15,16).
What are the key properties of 4-(chloromethyl)-2-phenylhex-3-enoic acid?
4-(chloromethyl)-2-phenylhex-3-enoic acid has a molecular weight of 238.71 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-phenylhex-3-enoic acid is sourced from PubChem (CID 78103592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).