2-decoxyethyl 3-butylbenzoate

C23H38O3 — CID 140608717

IUPAC2-decoxyethyl 3-butylbenzoate
SMILESCCCCCCCCCCOCCOC(=O)c1cccc(CCCC)c1
InChIInChI=1S/C23H38O3/c1-3-5-7-8-9-10-11-12-17-25-18-19-26-23(24)22-16-13-15-21(20-22)14-6-4-2/h13,15-16,20H,3-12,14,17-19H2,1-2H3
InChIKeyDSRLTEZXNXBRDT-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.34
Rot. Bonds16

About 2-decoxyethyl 3-butylbenzoate

2-decoxyethyl 3-butylbenzoate (PubChem CID 140608717) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 2-decoxyethyl 3-butylbenzoate.

Molecular Properties

Compound Name2-decoxyethyl 3-butylbenzoate
PubChem CID140608717
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name2-decoxyethyl 3-butylbenzoate
SMILESCCCCCCCCCCOCCOC(=O)c1cccc(CCCC)c1
InChIInChI=1S/C23H38O3/c1-3-5-7-8-9-10-11-12-17-25-18-19-26-23(24)22-16-13-15-21(20-22)14-6-4-2/h13,15-16,20H,3-12,14,17-19H2,1-2H3
InChIKeyDSRLTEZXNXBRDT-UHFFFAOYSA-N
XLogP6.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.34
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-hexoxyethyl 4-butylbenzoate
CID 140608518
2-octoxyethyl 4-butylbenzoate
CID 140608616
2-nonoxyethyl benzoate
CID 140608587
hexyl 3-(aminomethyl)benzoate
CID 61302496
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
propyl 3-(3-hydroxypropyl)benzoate
CID 10443536
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
ethyl acetate;ethyl 3-butylbenzoate
CID 158218929
acetyl 3-octylbenzoate
CID 57291540

Frequently Asked Questions

What is the IUPAC name of 2-decoxyethyl 3-butylbenzoate?
The IUPAC name of 2-decoxyethyl 3-butylbenzoate (CID 140608717) is 2-decoxyethyl 3-butylbenzoate.
What is the SMILES notation for 2-decoxyethyl 3-butylbenzoate?
The canonical SMILES for 2-decoxyethyl 3-butylbenzoate is CCCCCCCCCCOCCOC(=O)c1cccc(CCCC)c1.
What is the InChIKey of 2-decoxyethyl 3-butylbenzoate?
The InChIKey is DSRLTEZXNXBRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-3-5-7-8-9-10-11-12-17-25-18-19-26-23(24)22-16-13-15-21(20-22)14-6-4-2/h13,15-16,20H,3-12,14,17-19H2,1-2H3.
What are the key properties of 2-decoxyethyl 3-butylbenzoate?
2-decoxyethyl 3-butylbenzoate has a molecular weight of 362.55 g/mol, XLogP of 6.34, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxyethyl 3-butylbenzoate is sourced from PubChem (CID 140608717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).