ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate

C10H13ClO2 — CID 102358042

IUPACethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(C)(C)C(Cl)=C1
InChIInChI=1S/C10H13ClO2/c1-4-13-9(12)7-5-8(11)10(2,3)6-7/h5-6H,4H2,1-3H3
InChIKeyWTGHPTPYRNDZQK-UHFFFAOYSA-N
MW200.66 g/mol
LogP2.64
Rot. Bonds2

About ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate

ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate (PubChem CID 102358042) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate
PubChem CID102358042
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Nameethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(C)(C)C(Cl)=C1
InChIInChI=1S/C10H13ClO2/c1-4-13-9(12)7-5-8(11)10(2,3)6-7/h5-6H,4H2,1-3H3
InChIKeyWTGHPTPYRNDZQK-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-ethyl-2-methyl-1H-pyridine-4-carboxylate
CID 66933801
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ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 10442660
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 5-propan-2-ylpyrazine-2-carboxylate
CID 59617996
ethyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate
CID 173206927
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate?
The IUPAC name of ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate (CID 102358042) is ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate?
The canonical SMILES for ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate is CCOC(=O)C1=CC(C)(C)C(Cl)=C1.
What is the InChIKey of ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate?
The InChIKey is WTGHPTPYRNDZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-4-13-9(12)7-5-8(11)10(2,3)6-7/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate?
ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate has a molecular weight of 200.66 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 102358042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).