2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate

C15H22O3 — CID 140608661

IUPAC2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCCOCC(C)C)c1
InChIInChI=1S/C15H22O3/c1-11(2)10-17-5-6-18-15(16)14-8-12(3)7-13(4)9-14/h7-9,11H,5-6,10H2,1-4H3
InChIKeyDJFPACSLRFDONX-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.13
Rot. Bonds6

About 2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate

2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate (PubChem CID 140608661) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate
PubChem CID140608661
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCCOCC(C)C)c1
InChIInChI=1S/C15H22O3/c1-11(2)10-17-5-6-18-15(16)14-8-12(3)7-13(4)9-14/h7-9,11H,5-6,10H2,1-4H3
InChIKeyDJFPACSLRFDONX-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.13
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-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate
CID 140608552
2-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate
CID 140616375
2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate
CID 140608595
2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate
CID 106450528
2-(2-methylpropoxy)ethyl 5-amino-2,3-dimethylbenzoate
CID 106448067
2-hexoxyethyl 3,5-dimethylbenzoate
CID 140608548
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate
CID 176947358
2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate
CID 106450848
2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate
CID 106450840
1,3-dimethyl-5-[2-(2-methylpropoxy)ethoxy]benzene
CID 106458424
2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate
CID 106448200

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate (CID 140608661) is 2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCCOCC(C)C)c1.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate?
The InChIKey is DJFPACSLRFDONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-11(2)10-17-5-6-18-15(16)14-8-12(3)7-13(4)9-14/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate?
2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate has a molecular weight of 250.34 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate is sourced from PubChem (CID 140608661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).