methyl 4-(4-chlorobut-2-enoyloxy)butanoate

C9H13ClO4 — CID 123952289

IUPACmethyl 4-(4-chlorobut-2-enoyloxy)butanoate
SMILESCOC(=O)CCCOC(=O)C=CCCl
InChIInChI=1S/C9H13ClO4/c1-13-8(11)5-3-7-14-9(12)4-2-6-10/h2,4H,3,5-7H2,1H3
InChIKeyNHRGZCARVNQBKU-UHFFFAOYSA-N
MW220.65 g/mol
LogP1.28
Rot. Bonds6

About methyl 4-(4-chlorobut-2-enoyloxy)butanoate

methyl 4-(4-chlorobut-2-enoyloxy)butanoate (PubChem CID 123952289) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is methyl 4-(4-chlorobut-2-enoyloxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorobut-2-enoyloxy)butanoate
PubChem CID123952289
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Namemethyl 4-(4-chlorobut-2-enoyloxy)butanoate
SMILESCOC(=O)CCCOC(=O)C=CCCl
InChIInChI=1S/C9H13ClO4/c1-13-8(11)5-3-7-14-9(12)4-2-6-10/h2,4H,3,5-7H2,1H3
InChIKeyNHRGZCARVNQBKU-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-chlorobut-2-enoate
CID 71354151
chloroethene;dibutyl (Z)-but-2-enedioate
CID 6441497
chloroethene;diethyl (Z)-but-2-enedioate
CID 158516467
Ethyl 4-chlorocrotonate
CID 10909724
Succinic acid, 2,2-dichloroethyl but-2-en-1-yl ester
CID 91701504
Fumaric acid, butyl 2-chloropropyl ester
CID 91721896
Fumaric acid, 2-chloroethyl ethyl ester
CID 91713068
Fumaric acid, butyl 2-chloroethyl ester
CID 91723634
1-chloroethyl (E)-but-2-enoate
CID 13050130
bis(prop-2-enyl) (E)-but-2-enedioate;chloroethene
CID 22767035
1-Chloroethyl but-2-enoate
CID 54040686
Bis(1-chloroethyl) but-2-enedioate
CID 57074865

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorobut-2-enoyloxy)butanoate?
The IUPAC name of methyl 4-(4-chlorobut-2-enoyloxy)butanoate (CID 123952289) is methyl 4-(4-chlorobut-2-enoyloxy)butanoate.
What is the SMILES notation for methyl 4-(4-chlorobut-2-enoyloxy)butanoate?
The canonical SMILES for methyl 4-(4-chlorobut-2-enoyloxy)butanoate is COC(=O)CCCOC(=O)C=CCCl.
What is the InChIKey of methyl 4-(4-chlorobut-2-enoyloxy)butanoate?
The InChIKey is NHRGZCARVNQBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO4/c1-13-8(11)5-3-7-14-9(12)4-2-6-10/h2,4H,3,5-7H2,1H3.
What are the key properties of methyl 4-(4-chlorobut-2-enoyloxy)butanoate?
methyl 4-(4-chlorobut-2-enoyloxy)butanoate has a molecular weight of 220.65 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorobut-2-enoyloxy)butanoate is sourced from PubChem (CID 123952289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).