(2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate

C14H16Cl2O2 — CID 101046799

IUPAC(2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate
SMILESCC1(COC(=O)CCc2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C14H16Cl2O2/c1-13(9-14(13,15)16)10-18-12(17)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyGZFVIMULKIFLJW-UHFFFAOYSA-N
MW287.19 g/mol
LogP3.75
Rot. Bonds5

About (2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate

(2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate (PubChem CID 101046799) has the molecular formula C14H16Cl2O2 and a molecular weight of 287.19 g/mol. Its IUPAC name is (2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate.

Molecular Properties

Compound Name(2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate
PubChem CID101046799
Molecular FormulaC14H16Cl2O2
Molecular Weight287.19 g/mol
Exact Mass286.05
IUPAC Name(2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate
SMILESCC1(COC(=O)CCc2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C14H16Cl2O2/c1-13(9-14(13,15)16)10-18-12(17)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyGZFVIMULKIFLJW-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-phenylpropanoate
CID 58498505
2-chloroethyl 3-phenylpropanoate
CID 13096483
azane;benzyl 3-phenylpropanoate
CID 175136325
carbamoyl 3-phenylpropanoate
CID 56614916
(3-methyloxetan-3-yl)methyl 4-phenylbutanoate
CID 13123200
3-phenylpropanoyloxymethanesulfinic acid
CID 174593913
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
2-bromoethyl 3-phenylpropanoate
CID 101450584
ethyl 3-phenylpropanoate;propanal
CID 90891703
propanoyl 3-phenylpropanoate
CID 19437711

Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate?
The IUPAC name of (2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate (CID 101046799) is (2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate.
What is the SMILES notation for (2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate?
The canonical SMILES for (2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate is CC1(COC(=O)CCc2ccccc2)CC1(Cl)Cl.
What is the InChIKey of (2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate?
The InChIKey is GZFVIMULKIFLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O2/c1-13(9-14(13,15)16)10-18-12(17)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of (2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate?
(2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate has a molecular weight of 287.19 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-1-methylcyclopropyl)methyl 3-phenylpropanoate is sourced from PubChem (CID 101046799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).