ethyl (E)-5-chloro-2-methylpent-2-enoate

C8H13ClO2 — CID 13484267

IUPACethyl (E)-5-chloro-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/CCCl
InChIInChI=1S/C8H13ClO2/c1-3-11-8(10)7(2)5-4-6-9/h5H,3-4,6H2,1-2H3/b7-5+
InChIKeyNOVDGRWNXYAKGT-FNORWQNLSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds4

About ethyl (E)-5-chloro-2-methylpent-2-enoate

ethyl (E)-5-chloro-2-methylpent-2-enoate (PubChem CID 13484267) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is ethyl (E)-5-chloro-2-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-chloro-2-methylpent-2-enoate
PubChem CID13484267
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Nameethyl (E)-5-chloro-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/CCCl
InChIInChI=1S/C8H13ClO2/c1-3-11-8(10)7(2)5-4-6-9/h5H,3-4,6H2,1-2H3/b7-5+
InChIKeyNOVDGRWNXYAKGT-FNORWQNLSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-chloro-2-methylpent-2-enoate?
The IUPAC name of ethyl (E)-5-chloro-2-methylpent-2-enoate (CID 13484267) is ethyl (E)-5-chloro-2-methylpent-2-enoate.
What is the SMILES notation for ethyl (E)-5-chloro-2-methylpent-2-enoate?
The canonical SMILES for ethyl (E)-5-chloro-2-methylpent-2-enoate is CCOC(=O)/C(C)=C/CCCl.
What is the InChIKey of ethyl (E)-5-chloro-2-methylpent-2-enoate?
The InChIKey is NOVDGRWNXYAKGT-FNORWQNLSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-3-11-8(10)7(2)5-4-6-9/h5H,3-4,6H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-5-chloro-2-methylpent-2-enoate?
ethyl (E)-5-chloro-2-methylpent-2-enoate has a molecular weight of 176.64 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-chloro-2-methylpent-2-enoate is sourced from PubChem (CID 13484267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).