2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane

C18H30O3 — CID 155714321

IUPAC2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
SMILESCC.CC.CC1(C)CC1OCCOC(=O)c1ccccc1
InChIInChI=1S/C14H18O3.2C2H6/c1-14(2)10-12(14)16-8-9-17-13(15)11-6-4-3-5-7-11;2*1-2/h3-7,12H,8-10H2,1-2H3;2*1-2H3
InChIKeyVKIVPOIUBJUTPO-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.71
Rot. Bonds5

About 2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane

2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane (PubChem CID 155714321) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane.

Molecular Properties

Compound Name2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
PubChem CID155714321
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
SMILESCC.CC.CC1(C)CC1OCCOC(=O)c1ccccc1
InChIInChI=1S/C14H18O3.2C2H6/c1-14(2)10-12(14)16-8-9-17-13(15)11-6-4-3-5-7-11;2*1-2/h3-7,12H,8-10H2,1-2H3;2*1-2H3
InChIKeyVKIVPOIUBJUTPO-UHFFFAOYSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyloxyethyl benzoate;ethene
CID 67969171
azane;2-methoxyethyl benzoate
CID 174560204
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
3-aminopropyl benzoate;ethane
CID 144783067
2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 40543654
2-benzoyloxyethyl 2-benzoylbenzoate
CID 2456527
(1-methylcyclopropyl)methyl benzoate
CID 10465127
cyclopropyloxymethyl benzoate
CID 150112957
2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377
(5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate
CID 123592452

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane?
The IUPAC name of 2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane (CID 155714321) is 2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane.
What is the SMILES notation for 2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane?
The canonical SMILES for 2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane is CC.CC.CC1(C)CC1OCCOC(=O)c1ccccc1.
What is the InChIKey of 2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane?
The InChIKey is VKIVPOIUBJUTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3.2C2H6/c1-14(2)10-12(14)16-8-9-17-13(15)11-6-4-3-5-7-11;2*1-2/h3-7,12H,8-10H2,1-2H3;2*1-2H3.
What are the key properties of 2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane?
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane has a molecular weight of 294.44 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane is sourced from PubChem (CID 155714321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).