methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate

C8H13ClO2 — CID 72723335

IUPACmethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate
SMILESCOC(=O)/C(Cl)=C/C(C)(C)C
InChIInChI=1S/C8H13ClO2/c1-8(2,3)5-6(9)7(10)11-4/h5H,1-4H3/b6-5-
InChIKeyGKLQJYAYQLOQHD-WAYWQWQTSA-N
MW176.64 g/mol
LogP2.33
Rot. Bonds1

About methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate

methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate (PubChem CID 72723335) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate
PubChem CID72723335
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Namemethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate
SMILESCOC(=O)/C(Cl)=C/C(C)(C)C
InChIInChI=1S/C8H13ClO2/c1-8(2,3)5-6(9)7(10)11-4/h5H,1-4H3/b6-5-
InChIKeyGKLQJYAYQLOQHD-WAYWQWQTSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.33
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

ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate
CID 145266780
dimethyl 2-chlorobut-2-enedioate
CID 29567
methyl (E)-2-chloro-3-cyanoprop-2-enoate
CID 82253996
methyl (Z)-2-chlorohex-2-enoate
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dimethyl oxalate
CID 11120
methyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate
CID 139704869
dimethyl oxalate;hydrochloride
CID 172754902
methyl (Z)-3-chloro-2-methyl-3-(methylamino)prop-2-enoate
CID 166928500
(E)-1-chloro-N,3,3-trimethylbut-1-en-1-amine
CID 147216675
trimethyl 2-chloroethene-1,1,2-tricarboxylate
CID 10799846
methyl (E)-2-aminobut-2-enoate
CID 19894054
methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate
CID 90225162

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate?
The IUPAC name of methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate (CID 72723335) is methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate.
What is the SMILES notation for methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate?
The canonical SMILES for methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate is COC(=O)/C(Cl)=C/C(C)(C)C.
What is the InChIKey of methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate?
The InChIKey is GKLQJYAYQLOQHD-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-8(2,3)5-6(9)7(10)11-4/h5H,1-4H3/b6-5-.
What are the key properties of methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate?
methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate has a molecular weight of 176.64 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate is sourced from PubChem (CID 72723335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).