ethyl 3,4-dichloropent-4-enoate

C7H10Cl2O2 — CID 11008877

IUPACethyl 3,4-dichloropent-4-enoate
SMILESC=C(Cl)C(Cl)CC(=O)OCC
InChIInChI=1S/C7H10Cl2O2/c1-3-11-7(10)4-6(9)5(2)8/h6H,2-4H2,1H3
InChIKeySBOZBAGARKRZTR-UHFFFAOYSA-N
MW197.06 g/mol
LogP2.30
Rot. Bonds4

About ethyl 3,4-dichloropent-4-enoate

ethyl 3,4-dichloropent-4-enoate (PubChem CID 11008877) has the molecular formula C7H10Cl2O2 and a molecular weight of 197.06 g/mol. Its IUPAC name is ethyl 3,4-dichloropent-4-enoate.

Molecular Properties

Compound Nameethyl 3,4-dichloropent-4-enoate
PubChem CID11008877
Molecular FormulaC7H10Cl2O2
Molecular Weight197.06 g/mol
Exact Mass196.01
IUPAC Nameethyl 3,4-dichloropent-4-enoate
SMILESC=C(Cl)C(Cl)CC(=O)OCC
InChIInChI=1S/C7H10Cl2O2/c1-3-11-7(10)4-6(9)5(2)8/h6H,2-4H2,1H3
InChIKeySBOZBAGARKRZTR-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.06
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-2-chlorobutanedioate
CID 45116938
ethyl 3,5-dichloro-4-oxoheptanoate
CID 131858141
ethyl 3-chloro-4-oxoheptanoate
CID 19735617
ethyl (3R,4S)-3-chloro-4-hydroxypentanoate
CID 15936348
ethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate
CID 131842821
ethyl 3,4-dimethylpent-4-enoate
CID 14786682
2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 101281405
3-chloro-4-ethoxy-4-oxobutanoic acid
CID 23366083
ethyl 2-chloroacetate
CID 7751
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
ethyl 4-chloro-2-propan-2-ylpent-4-enoate
CID 13370940
ethyl 2-carbonochloridoyloxyacetate
CID 13397505

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dichloropent-4-enoate?
The IUPAC name of ethyl 3,4-dichloropent-4-enoate (CID 11008877) is ethyl 3,4-dichloropent-4-enoate.
What is the SMILES notation for ethyl 3,4-dichloropent-4-enoate?
The canonical SMILES for ethyl 3,4-dichloropent-4-enoate is C=C(Cl)C(Cl)CC(=O)OCC.
What is the InChIKey of ethyl 3,4-dichloropent-4-enoate?
The InChIKey is SBOZBAGARKRZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2O2/c1-3-11-7(10)4-6(9)5(2)8/h6H,2-4H2,1H3.
What are the key properties of ethyl 3,4-dichloropent-4-enoate?
ethyl 3,4-dichloropent-4-enoate has a molecular weight of 197.06 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dichloropent-4-enoate is sourced from PubChem (CID 11008877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).