methyl (E)-2-(3-chloropropyl)pent-2-enoate

C9H15ClO2 — CID 10726365

IUPACmethyl (E)-2-(3-chloropropyl)pent-2-enoate
SMILESCC/C=C(\CCCCl)C(=O)OC
InChIInChI=1S/C9H15ClO2/c1-3-5-8(6-4-7-10)9(11)12-2/h5H,3-4,6-7H2,1-2H3/b8-5+
InChIKeyBHGNYPDYDBSOEK-VMPITWQZSA-N
MW190.67 g/mol
LogP2.51
Rot. Bonds5

About methyl (E)-2-(3-chloropropyl)pent-2-enoate

methyl (E)-2-(3-chloropropyl)pent-2-enoate (PubChem CID 10726365) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is methyl (E)-2-(3-chloropropyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(3-chloropropyl)pent-2-enoate
PubChem CID10726365
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Namemethyl (E)-2-(3-chloropropyl)pent-2-enoate
SMILESCC/C=C(\CCCCl)C(=O)OC
InChIInChI=1S/C9H15ClO2/c1-3-5-8(6-4-7-10)9(11)12-2/h5H,3-4,6-7H2,1-2H3/b8-5+
InChIKeyBHGNYPDYDBSOEK-VMPITWQZSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-propylpent-2-enoate
CID 10241045
Ethyl 6-chlorocyclohexene-1-carboxylate
CID 102259204
dimethyl (2Z)-2-propyl-2-butenedioate
CID 11769238
methyl (E)-7-chloro-3-methylhept-2-enoate
CID 46934761
methyl (E)-7-chloro-4-methylhept-4-enoate
CID 134995774
methyl (2E)-5-chloro-2-ethylidenepentanoate
CID 135018725
ethyl (E)-5-chloro-2-ethylpent-2-enoate
CID 13484268
methyl (Z)-6-chloro-2-(chloromethyl)hex-2-enoate
CID 13508261
Ethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 9877668
dimethyl (E)-2-propylbut-2-enedioate
CID 13122840
ethyl (E)-6-chloro-3-methylhex-2-enoate
CID 13777404
methyl (2E)-2-ethylidenepentanoate
CID 14934853

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(3-chloropropyl)pent-2-enoate?
The IUPAC name of methyl (E)-2-(3-chloropropyl)pent-2-enoate (CID 10726365) is methyl (E)-2-(3-chloropropyl)pent-2-enoate.
What is the SMILES notation for methyl (E)-2-(3-chloropropyl)pent-2-enoate?
The canonical SMILES for methyl (E)-2-(3-chloropropyl)pent-2-enoate is CC/C=C(\CCCCl)C(=O)OC.
What is the InChIKey of methyl (E)-2-(3-chloropropyl)pent-2-enoate?
The InChIKey is BHGNYPDYDBSOEK-VMPITWQZSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-3-5-8(6-4-7-10)9(11)12-2/h5H,3-4,6-7H2,1-2H3/b8-5+.
What are the key properties of methyl (E)-2-(3-chloropropyl)pent-2-enoate?
methyl (E)-2-(3-chloropropyl)pent-2-enoate has a molecular weight of 190.67 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(3-chloropropyl)pent-2-enoate is sourced from PubChem (CID 10726365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).