(Z)-3-(3-chlorophenyl)-4-methylpent-2-enal

C12H13ClO — CID 115026218

IUPAC(Z)-3-(3-chlorophenyl)-4-methylpent-2-enal
SMILESCC(C)/C(=C/C=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO/c1-9(2)12(6-7-14)10-4-3-5-11(13)8-10/h3-9H,1-2H3/b12-6-
InChIKeyGXEZCRFXABMVCY-SDQBBNPISA-N
MW208.69 g/mol
LogP3.58
Rot. Bonds3

About (Z)-3-(3-chlorophenyl)-4-methylpent-2-enal

(Z)-3-(3-chlorophenyl)-4-methylpent-2-enal (PubChem CID 115026218) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is (Z)-3-(3-chlorophenyl)-4-methylpent-2-enal.

Molecular Properties

Compound Name(Z)-3-(3-chlorophenyl)-4-methylpent-2-enal
PubChem CID115026218
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name(Z)-3-(3-chlorophenyl)-4-methylpent-2-enal
SMILESCC(C)/C(=C/C=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO/c1-9(2)12(6-7-14)10-4-3-5-11(13)8-10/h3-9H,1-2H3/b12-6-
InChIKeyGXEZCRFXABMVCY-SDQBBNPISA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)ethanone;1-(3-chlorophenyl)-2-methylpropan-1-one
CID 157068093
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-2-deuteriopropan-1-one
CID 72950433
3-chloro-N-propan-2-ylbenzamide
CID 669184
1-[(E)-but-2-en-2-yl]-3-chlorobenzene
CID 20717800
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
CID 69303018
1-(3-chlorophenyl)-2-(2-methylbutan-2-ylamino)propan-1-one;hydrochloride
CID 3031068
3-chloro-N-(3-oxobutan-2-yl)benzamide
CID 64997142
1-(3-chlorophenyl)-2-propan-2-yloxyethanone
CID 43798807
1-(3-chlorophenyl)ethanethione
CID 89040141
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
3-chloro-N'-[(2R)-2-chloropropanoyl]benzohydrazide
CID 25323385

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chlorophenyl)-4-methylpent-2-enal?
The IUPAC name of (Z)-3-(3-chlorophenyl)-4-methylpent-2-enal (CID 115026218) is (Z)-3-(3-chlorophenyl)-4-methylpent-2-enal.
What is the SMILES notation for (Z)-3-(3-chlorophenyl)-4-methylpent-2-enal?
The canonical SMILES for (Z)-3-(3-chlorophenyl)-4-methylpent-2-enal is CC(C)/C(=C/C=O)c1cccc(Cl)c1.
What is the InChIKey of (Z)-3-(3-chlorophenyl)-4-methylpent-2-enal?
The InChIKey is GXEZCRFXABMVCY-SDQBBNPISA-N. The full InChI is InChI=1S/C12H13ClO/c1-9(2)12(6-7-14)10-4-3-5-11(13)8-10/h3-9H,1-2H3/b12-6-.
What are the key properties of (Z)-3-(3-chlorophenyl)-4-methylpent-2-enal?
(Z)-3-(3-chlorophenyl)-4-methylpent-2-enal has a molecular weight of 208.69 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chlorophenyl)-4-methylpent-2-enal is sourced from PubChem (CID 115026218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).