(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate

C17H22O4 — CID 66922160

IUPAC(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate
SMILESCCCOC(=O)C1C(COC(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C17H22O4/c1-4-10-20-16(19)14-13(17(14,2)3)11-21-15(18)12-8-6-5-7-9-12/h5-9,13-14H,4,10-11H2,1-3H3
InChIKeyIZTNVOCVJRDEHZ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.07
Rot. Bonds6

About (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate

(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate (PubChem CID 66922160) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate.

Molecular Properties

Compound Name(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate
PubChem CID66922160
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate
SMILESCCCOC(=O)C1C(COC(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C17H22O4/c1-4-10-20-16(19)14-13(17(14,2)3)11-21-15(18)12-8-6-5-7-9-12/h5-9,13-14H,4,10-11H2,1-3H3
InChIKeyIZTNVOCVJRDEHZ-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 3-(acetyloxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 66922170
propyl acetate;propyl benzoate
CID 123140515
(111C)butyl benzoate
CID 11994383
(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid
CID 141174527
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
methanol;prop-2-enoic acid;propyl benzoate
CID 141098726
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate?
The IUPAC name of (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate (CID 66922160) is (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate.
What is the SMILES notation for (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate?
The canonical SMILES for (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate is CCCOC(=O)C1C(COC(=O)c2ccccc2)C1(C)C.
What is the InChIKey of (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate?
The InChIKey is IZTNVOCVJRDEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-10-20-16(19)14-13(17(14,2)3)11-21-15(18)12-8-6-5-7-9-12/h5-9,13-14H,4,10-11H2,1-3H3.
What are the key properties of (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate?
(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate has a molecular weight of 290.36 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate is sourced from PubChem (CID 66922160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).