(2-chloro-5,5-dimethylcyclopent-2-en-1-yl) prop-2-enoate

C10H13ClO2 — CID 175021485

IUPAC(2-chloro-5,5-dimethylcyclopent-2-en-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1C(Cl)=CCC1(C)C
InChIInChI=1S/C10H13ClO2/c1-4-8(12)13-9-7(11)5-6-10(9,2)3/h4-5,9H,1,6H2,2-3H3
InChIKeyMEGYDIOBCZPISY-UHFFFAOYSA-N
MW200.66 g/mol
LogP2.64
Rot. Bonds2

About (2-chloro-5,5-dimethylcyclopent-2-en-1-yl) prop-2-enoate

(2-chloro-5,5-dimethylcyclopent-2-en-1-yl) prop-2-enoate (PubChem CID 175021485) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is (2-chloro-5,5-dimethylcyclopent-2-en-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-chloro-5,5-dimethylcyclopent-2-en-1-yl) prop-2-enoate
PubChem CID175021485
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name(2-chloro-5,5-dimethylcyclopent-2-en-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1C(Cl)=CCC1(C)C
InChIInChI=1S/C10H13ClO2/c1-4-8(12)13-9-7(11)5-6-10(9,2)3/h4-5,9H,1,6H2,2-3H3
InChIKeyMEGYDIOBCZPISY-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5,5-dimethylcyclopent-2-en-1-yl) prop-2-enoate?
The IUPAC name of (2-chloro-5,5-dimethylcyclopent-2-en-1-yl) prop-2-enoate (CID 175021485) is (2-chloro-5,5-dimethylcyclopent-2-en-1-yl) prop-2-enoate.
What is the SMILES notation for (2-chloro-5,5-dimethylcyclopent-2-en-1-yl) prop-2-enoate?
The canonical SMILES for (2-chloro-5,5-dimethylcyclopent-2-en-1-yl) prop-2-enoate is C=CC(=O)OC1C(Cl)=CCC1(C)C.
What is the InChIKey of (2-chloro-5,5-dimethylcyclopent-2-en-1-yl) prop-2-enoate?
The InChIKey is MEGYDIOBCZPISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-4-8(12)13-9-7(11)5-6-10(9,2)3/h4-5,9H,1,6H2,2-3H3.
What are the key properties of (2-chloro-5,5-dimethylcyclopent-2-en-1-yl) prop-2-enoate?
(2-chloro-5,5-dimethylcyclopent-2-en-1-yl) prop-2-enoate 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 (2-chloro-5,5-dimethylcyclopent-2-en-1-yl) prop-2-enoate is sourced from PubChem (CID 175021485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).