propyl (E)-2-chloro-3-(2,2-dimethylcyclopropyl)prop-2-enoate

C11H17ClO2 — CID 161444704

IUPACpropyl (E)-2-chloro-3-(2,2-dimethylcyclopropyl)prop-2-enoate
SMILESCCCOC(=O)/C(Cl)=C\C1CC1(C)C
InChIInChI=1S/C11H17ClO2/c1-4-5-14-10(13)9(12)6-8-7-11(8,2)3/h6,8H,4-5,7H2,1-3H3/b9-6+
InChIKeyVZSXQQZOVPEWCR-RMKNXTFCSA-N
MW216.71 g/mol
LogP3.11
Rot. Bonds4

About propyl (E)-2-chloro-3-(2,2-dimethylcyclopropyl)prop-2-enoate

propyl (E)-2-chloro-3-(2,2-dimethylcyclopropyl)prop-2-enoate (PubChem CID 161444704) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is propyl (E)-2-chloro-3-(2,2-dimethylcyclopropyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-2-chloro-3-(2,2-dimethylcyclopropyl)prop-2-enoate
PubChem CID161444704
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Namepropyl (E)-2-chloro-3-(2,2-dimethylcyclopropyl)prop-2-enoate
SMILESCCCOC(=O)/C(Cl)=C\C1CC1(C)C
InChIInChI=1S/C11H17ClO2/c1-4-5-14-10(13)9(12)6-8-7-11(8,2)3/h6,8H,4-5,7H2,1-3H3/b9-6+
InChIKeyVZSXQQZOVPEWCR-RMKNXTFCSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 53.11
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 propyl (E)-2-chloro-3-(2,2-dimethylcyclopropyl)prop-2-enoate?
The IUPAC name of propyl (E)-2-chloro-3-(2,2-dimethylcyclopropyl)prop-2-enoate (CID 161444704) is propyl (E)-2-chloro-3-(2,2-dimethylcyclopropyl)prop-2-enoate.
What is the SMILES notation for propyl (E)-2-chloro-3-(2,2-dimethylcyclopropyl)prop-2-enoate?
The canonical SMILES for propyl (E)-2-chloro-3-(2,2-dimethylcyclopropyl)prop-2-enoate is CCCOC(=O)/C(Cl)=C\C1CC1(C)C.
What is the InChIKey of propyl (E)-2-chloro-3-(2,2-dimethylcyclopropyl)prop-2-enoate?
The InChIKey is VZSXQQZOVPEWCR-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H17ClO2/c1-4-5-14-10(13)9(12)6-8-7-11(8,2)3/h6,8H,4-5,7H2,1-3H3/b9-6+.
What are the key properties of propyl (E)-2-chloro-3-(2,2-dimethylcyclopropyl)prop-2-enoate?
propyl (E)-2-chloro-3-(2,2-dimethylcyclopropyl)prop-2-enoate has a molecular weight of 216.71 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-2-chloro-3-(2,2-dimethylcyclopropyl)prop-2-enoate is sourced from PubChem (CID 161444704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).