2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate

C15H20O3 — CID 102460321

IUPAC2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate
SMILESC=C(OCCOC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C15H20O3/c1-12(15(2,3)4)17-10-11-18-14(16)13-8-6-5-7-9-13/h5-9H,1,10-11H2,2-4H3
InChIKeyHUKUBWQTUVHPSN-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.42
Rot. Bonds5

About 2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate

2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate (PubChem CID 102460321) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate.

Molecular Properties

Compound Name2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate
PubChem CID102460321
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate
SMILESC=C(OCCOC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C15H20O3/c1-12(15(2,3)4)17-10-11-18-14(16)13-8-6-5-7-9-13/h5-9H,1,10-11H2,2-4H3
InChIKeyHUKUBWQTUVHPSN-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
4,4-dimethylpentyl benzoate
CID 138733970
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
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-benzoyloxyethyl 2-benzoylbenzoate
CID 2456527
3,3,4,4-tetrafluoropentyl benzoate
CID 58568301
3-oxobutyl benzoate
CID 10899468
2-(aminomethoxy)ethyl benzoate
CID 89228347
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate?
The IUPAC name of 2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate (CID 102460321) is 2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate.
What is the SMILES notation for 2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate?
The canonical SMILES for 2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate is C=C(OCCOC(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate?
The InChIKey is HUKUBWQTUVHPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-12(15(2,3)4)17-10-11-18-14(16)13-8-6-5-7-9-13/h5-9H,1,10-11H2,2-4H3.
What are the key properties of 2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate?
2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate has a molecular weight of 248.32 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate is sourced from PubChem (CID 102460321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).