benzyl (2Z)-2-(chloromethylidene)-5-oxopentanoate

C13H13ClO3 — CID 10706012

IUPACbenzyl (2Z)-2-(chloromethylidene)-5-oxopentanoate
SMILESO=CCC/C(=C/Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C13H13ClO3/c14-9-12(7-4-8-15)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2/b12-9-
InChIKeyYUWBCEVEEAFUSN-XFXZXTDPSA-N
MW252.70 g/mol
LogP2.83
Rot. Bonds6

About benzyl (2Z)-2-(chloromethylidene)-5-oxopentanoate

benzyl (2Z)-2-(chloromethylidene)-5-oxopentanoate (PubChem CID 10706012) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is benzyl (2Z)-2-(chloromethylidene)-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2Z)-2-(chloromethylidene)-5-oxopentanoate
PubChem CID10706012
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Namebenzyl (2Z)-2-(chloromethylidene)-5-oxopentanoate
SMILESO=CCC/C(=C/Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C13H13ClO3/c14-9-12(7-4-8-15)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2/b12-9-
InChIKeyYUWBCEVEEAFUSN-XFXZXTDPSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 11019858
benzyl 2-oxonon-8-enoate
CID 150291557
2-oxo-2-phenylmethoxyethaneperoxoic acid
CID 88728266
benzyl 5-(hydroxymethyl)-9-oxononanoate
CID 145422076
benzyl carbonochloridate
CID 10387
benzyl 6-amino-2-oxohexanoate
CID 175985284
dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate
CID 102108055
benzyl N-methyl-N-(5-oxopentyl)carbamate
CID 86722745
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
benzyl 2-(methylideneamino)-6-oxohexanoate
CID 21017991
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 2-chloro-2-hydroxyiminoacetate
CID 6823766

Frequently Asked Questions

What is the IUPAC name of benzyl (2Z)-2-(chloromethylidene)-5-oxopentanoate?
The IUPAC name of benzyl (2Z)-2-(chloromethylidene)-5-oxopentanoate (CID 10706012) is benzyl (2Z)-2-(chloromethylidene)-5-oxopentanoate.
What is the SMILES notation for benzyl (2Z)-2-(chloromethylidene)-5-oxopentanoate?
The canonical SMILES for benzyl (2Z)-2-(chloromethylidene)-5-oxopentanoate is O=CCC/C(=C/Cl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2Z)-2-(chloromethylidene)-5-oxopentanoate?
The InChIKey is YUWBCEVEEAFUSN-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H13ClO3/c14-9-12(7-4-8-15)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2/b12-9-.
What are the key properties of benzyl (2Z)-2-(chloromethylidene)-5-oxopentanoate?
benzyl (2Z)-2-(chloromethylidene)-5-oxopentanoate has a molecular weight of 252.70 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2Z)-2-(chloromethylidene)-5-oxopentanoate is sourced from PubChem (CID 10706012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).