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

C19H30O3 — CID 140616375

IUPAC2-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate
SMILESCCCc1cc(CCC)cc(C(=O)OCCOCC(C)C)c1
InChIInChI=1S/C19H30O3/c1-5-7-16-11-17(8-6-2)13-18(12-16)19(20)22-10-9-21-14-15(3)4/h11-13,15H,5-10,14H2,1-4H3
InChIKeyHSBYGNZISBTFPN-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.42
Rot. Bonds10

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

2-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate (PubChem CID 140616375) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate
PubChem CID140616375
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name2-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate
SMILESCCCc1cc(CCC)cc(C(=O)OCCOCC(C)C)c1
InChIInChI=1S/C19H30O3/c1-5-7-16-11-17(8-6-2)13-18(12-16)19(20)22-10-9-21-14-15(3)4/h11-13,15H,5-10,14H2,1-4H3
InChIKeyHSBYGNZISBTFPN-UHFFFAOYSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.42
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-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate
CID 140608595
2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate
CID 140608661
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
2-(4-methylpentoxy)ethyl 4-propylbenzoate
CID 140608691
2-(2-methylpropoxy)ethyl 4-fluoro-3-methylbenzoate
CID 106450528
2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate
CID 106450848
2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate
CID 106450840
2-(aminomethoxy)ethyl 4-propylbenzoate
CID 144917762
2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate
CID 140608552
2-(2-methylpropoxy)ethyl 5-amino-2,3-dimethylbenzoate
CID 106448067
2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate
CID 106448200
2-(2-methylpropoxy)ethyl acetate
CID 520944

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate (CID 140616375) is 2-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate is CCCc1cc(CCC)cc(C(=O)OCCOCC(C)C)c1.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate?
The InChIKey is HSBYGNZISBTFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-5-7-16-11-17(8-6-2)13-18(12-16)19(20)22-10-9-21-14-15(3)4/h11-13,15H,5-10,14H2,1-4H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate?
2-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate has a molecular weight of 306.45 g/mol, XLogP of 4.42, 10 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-dipropylbenzoate is sourced from PubChem (CID 140616375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).