(1-methylcyclopropyl)methyl benzoate

C12H14O2 — CID 10465127

IUPAC(1-methylcyclopropyl)methyl benzoate
SMILESCC1(COC(=O)c2ccccc2)CC1
InChIInChI=1S/C12H14O2/c1-12(7-8-12)9-14-11(13)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyQSONQVYSNQTCCU-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.64
Rot. Bonds3

About (1-methylcyclopropyl)methyl benzoate

(1-methylcyclopropyl)methyl benzoate (PubChem CID 10465127) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (1-methylcyclopropyl)methyl benzoate.

Molecular Properties

Compound Name(1-methylcyclopropyl)methyl benzoate
PubChem CID10465127
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(1-methylcyclopropyl)methyl benzoate
SMILESCC1(COC(=O)c2ccccc2)CC1
InChIInChI=1S/C12H14O2/c1-12(7-8-12)9-14-11(13)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyQSONQVYSNQTCCU-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
(1-methylcyclopropyl)methyl 4-formylbenzoate
CID 139446876
(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate
CID 86212389
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
(1-methylcyclopropyl) benzoate
CID 14416714
(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
CID 163980482
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
CID 12031311
(1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate
CID 101031075
CID 158970570
CID 158970570
(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)methyl benzoate?
The IUPAC name of (1-methylcyclopropyl)methyl benzoate (CID 10465127) is (1-methylcyclopropyl)methyl benzoate.
What is the SMILES notation for (1-methylcyclopropyl)methyl benzoate?
The canonical SMILES for (1-methylcyclopropyl)methyl benzoate is CC1(COC(=O)c2ccccc2)CC1.
What is the InChIKey of (1-methylcyclopropyl)methyl benzoate?
The InChIKey is QSONQVYSNQTCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-12(7-8-12)9-14-11(13)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of (1-methylcyclopropyl)methyl benzoate?
(1-methylcyclopropyl)methyl benzoate has a molecular weight of 190.24 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)methyl benzoate is sourced from PubChem (CID 10465127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).