ethyl (E)-3-chlorobut-2-enoate

C6H9ClO2 — CID 6915699

IUPACethyl (E)-3-chlorobut-2-enoate
SMILESCCOC(=O)/C=C(\C)Cl
InChIInChI=1S/C6H9ClO2/c1-3-9-6(8)4-5(2)7/h4H,3H2,1-2H3/b5-4+
InChIKeyNCVQPBQMFVGACR-SNAWJCMRSA-N
MW148.59 g/mol
LogP1.69
Rot. Bonds2

About ethyl (E)-3-chlorobut-2-enoate

ethyl (E)-3-chlorobut-2-enoate (PubChem CID 6915699) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is ethyl (E)-3-chlorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-chlorobut-2-enoate
PubChem CID6915699
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Nameethyl (E)-3-chlorobut-2-enoate
SMILESCCOC(=O)/C=C(\C)Cl
InChIInChI=1S/C6H9ClO2/c1-3-9-6(8)4-5(2)7/h4H,3H2,1-2H3/b5-4+
InChIKeyNCVQPBQMFVGACR-SNAWJCMRSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Butenoic acid, ethyl ester
CID 12191
Ethyl 3,3-dimethylacrylate
CID 12516
Ethyl trans-crotonate
CID 429065
Propyl crotonate
CID 5365824
2-Propen-1-yl 2-butenoate
CID 227240
cis-Ethyl crotonate
CID 5354263
Allyl crotonate
CID 5354763
Diethyl Chloromaleate
CID 5354638
ethyl (2E)-4-chloro-4-oxobut-2-enoate
CID 11105675
2-Butenedioic acid, 2-chloro-, diethyl ester, (Z)-
CID 5359088
Ethyl 3-methoxy-2-butenoate
CID 6382292
Crotonic acid, 2-chloroallyl ester
CID 6434378

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-chlorobut-2-enoate?
The IUPAC name of ethyl (E)-3-chlorobut-2-enoate (CID 6915699) is ethyl (E)-3-chlorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-chlorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-chlorobut-2-enoate is CCOC(=O)/C=C(\C)Cl.
What is the InChIKey of ethyl (E)-3-chlorobut-2-enoate?
The InChIKey is NCVQPBQMFVGACR-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-3-9-6(8)4-5(2)7/h4H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-chlorobut-2-enoate?
ethyl (E)-3-chlorobut-2-enoate has a molecular weight of 148.59 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-chlorobut-2-enoate is sourced from PubChem (CID 6915699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).