ethyl pent-4-enoate;dihydrochloride

C7H14Cl2O2 — CID 175912482

IUPACethyl pent-4-enoate;dihydrochloride
SMILESC=CCCC(=O)OCC.Cl.Cl
InChIInChI=1S/C7H12O2.2ClH/c1-3-5-6-7(8)9-4-2;;/h3H,1,4-6H2,2H3;2*1H
InChIKeyHCHADYYZEJTIHL-UHFFFAOYSA-N
MW201.09 g/mol
LogP2.36
Rot. Bonds4

About ethyl pent-4-enoate;dihydrochloride

ethyl pent-4-enoate;dihydrochloride (PubChem CID 175912482) has the molecular formula C7H14Cl2O2 and a molecular weight of 201.09 g/mol. Its IUPAC name is ethyl pent-4-enoate;dihydrochloride.

Molecular Properties

Compound Nameethyl pent-4-enoate;dihydrochloride
PubChem CID175912482
Molecular FormulaC7H14Cl2O2
Molecular Weight201.09 g/mol
Exact Mass200.04
IUPAC Nameethyl pent-4-enoate;dihydrochloride
SMILESC=CCCC(=O)OCC.Cl.Cl
InChIInChI=1S/C7H12O2.2ClH/c1-3-5-6-7(8)9-4-2;;/h3H,1,4-6H2,2H3;2*1H
InChIKeyHCHADYYZEJTIHL-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.09
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl pent-4-enoate;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl hept-6-enoate
CID 560341
1-O-ethyl 5-O-pent-4-enyl pentanedioate
CID 91718034
ethyl 3-but-3-enoxypropanoate
CID 43174166
ethyl 3-pent-4-enoxypropanoate
CID 79113239
but-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate
CID 158098251
pent-4-enyl pent-4-enoate
CID 86018729
hydroxymethyl pent-4-enoate
CID 175918381
aminomethyl pent-4-enoate
CID 123806014
ethyl 2-methylidenehex-5-enoate
CID 10855685
CID 174024333
CID 174024333
butan-2-yl pent-4-enoate
CID 58193499
1,1,2,2,2-pentadeuterioethyl pent-4-enoate
CID 169445408

Frequently Asked Questions

What is the IUPAC name of ethyl pent-4-enoate;dihydrochloride?
The IUPAC name of ethyl pent-4-enoate;dihydrochloride (CID 175912482) is ethyl pent-4-enoate;dihydrochloride.
What is the SMILES notation for ethyl pent-4-enoate;dihydrochloride?
The canonical SMILES for ethyl pent-4-enoate;dihydrochloride is C=CCCC(=O)OCC.Cl.Cl.
What is the InChIKey of ethyl pent-4-enoate;dihydrochloride?
The InChIKey is HCHADYYZEJTIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.2ClH/c1-3-5-6-7(8)9-4-2;;/h3H,1,4-6H2,2H3;2*1H.
What are the key properties of ethyl pent-4-enoate;dihydrochloride?
ethyl pent-4-enoate;dihydrochloride has a molecular weight of 201.09 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl pent-4-enoate;dihydrochloride is sourced from PubChem (CID 175912482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).