methyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate

C13H16ClNO3 — CID 139477487

IUPACmethyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate
SMILESCOC(=O)C(/C=N/O)CCCc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-18-13(16)11(9-15-17)6-2-4-10-5-3-7-12(14)8-10/h3,5,7-9,11,17H,2,4,6H2,1H3/b15-9+
InChIKeyTXVYKRZROQLIQU-OQLLNIDSSA-N
MW269.73 g/mol
LogP2.91
Rot. Bonds6

About methyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate

methyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate (PubChem CID 139477487) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is methyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate
PubChem CID139477487
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namemethyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate
SMILESCOC(=O)C(/C=N/O)CCCc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-18-13(16)11(9-15-17)6-2-4-10-5-3-7-12(14)8-10/h3,5,7-9,11,17H,2,4,6H2,1H3/b15-9+
InChIKeyTXVYKRZROQLIQU-OQLLNIDSSA-N
XLogP2.91
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
CID 54177439
methyl 2-amino-5-(3-fluorophenyl)pentanoate
CID 116851642
1-(3-chlorophenyl)-6-methylheptan-4-ol
CID 141283278
2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid
CID 70549431
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
methyl 2-amino-6-(3-chlorophenyl)-5-methylhexanoate
CID 174512826
1-chloro-3-(7-methyloctyl)benzene
CID 168947295
methyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 897069
(2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid
CID 166169841
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate?
The IUPAC name of methyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate (CID 139477487) is methyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate.
What is the SMILES notation for methyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate?
The canonical SMILES for methyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate is COC(=O)C(/C=N/O)CCCc1cccc(Cl)c1.
What is the InChIKey of methyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate?
The InChIKey is TXVYKRZROQLIQU-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-18-13(16)11(9-15-17)6-2-4-10-5-3-7-12(14)8-10/h3,5,7-9,11,17H,2,4,6H2,1H3/b15-9+.
What are the key properties of methyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate?
methyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate has a molecular weight of 269.73 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate is sourced from PubChem (CID 139477487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).