methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate

C13H13ClO2 — CID 89174791

IUPACmethyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate
SMILESC=C(Cl)/C=C(/C(=O)OC)c1ccccc1C
InChIInChI=1S/C13H13ClO2/c1-9-6-4-5-7-11(9)12(8-10(2)14)13(15)16-3/h4-8H,2H2,1,3H3/b12-8+
InChIKeyAFVASKJWNQVCAL-XYOKQWHBSA-N
MW236.70 g/mol
LogP3.30
Rot. Bonds3

About methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate

methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate (PubChem CID 89174791) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate
PubChem CID89174791
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Namemethyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate
SMILESC=C(Cl)/C=C(/C(=O)OC)c1ccccc1C
InChIInChI=1S/C13H13ClO2/c1-9-6-4-5-7-11(9)12(8-10(2)14)13(15)16-3/h4-8H,2H2,1,3H3/b12-8+
InChIKeyAFVASKJWNQVCAL-XYOKQWHBSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate
CID 143058962
(2E)-4-chloro-N,N-dimethyl-2-(2-methylphenyl)penta-2,4-dienamide
CID 89179677
methyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate
CID 176655445
methyl 3-methoxy-2-[2-[2-(2-methylphenyl)ethenyl]phenyl]prop-2-enoate
CID 70350136
(E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid
CID 168848907
2-methylbenzoyl chloride;dihydrochloride
CID 141083599
(Z)-4-(2-methylphenyl)pent-3-en-2-one
CID 67605542
ethane;methane;methyl 2-methylbenzoate
CID 168902289
methyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate
CID 166445620
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
(2-methylphenyl) 2,3-bis(2-methylphenyl)prop-2-enoate
CID 175495506
(E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid
CID 143135216

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate?
The IUPAC name of methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate (CID 89174791) is methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate?
The canonical SMILES for methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate is C=C(Cl)/C=C(/C(=O)OC)c1ccccc1C.
What is the InChIKey of methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate?
The InChIKey is AFVASKJWNQVCAL-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H13ClO2/c1-9-6-4-5-7-11(9)12(8-10(2)14)13(15)16-3/h4-8H,2H2,1,3H3/b12-8+.
What are the key properties of methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate?
methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate has a molecular weight of 236.70 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate is sourced from PubChem (CID 89174791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).