2-hexoxyethyl 4-butylbenzoate

C19H30O3 — CID 140608518

IUPAC2-hexoxyethyl 4-butylbenzoate
SMILESCCCCCCOCCOC(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C19H30O3/c1-3-5-7-8-14-21-15-16-22-19(20)18-12-10-17(11-13-18)9-6-4-2/h10-13H,3-9,14-16H2,1-2H3
InChIKeyKXOVQSCUBHADRK-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.78
Rot. Bonds12

About 2-hexoxyethyl 4-butylbenzoate

2-hexoxyethyl 4-butylbenzoate (PubChem CID 140608518) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-hexoxyethyl 4-butylbenzoate.

Molecular Properties

Compound Name2-hexoxyethyl 4-butylbenzoate
PubChem CID140608518
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name2-hexoxyethyl 4-butylbenzoate
SMILESCCCCCCOCCOC(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C19H30O3/c1-3-5-7-8-14-21-15-16-22-19(20)18-12-10-17(11-13-18)9-6-4-2/h10-13H,3-9,14-16H2,1-2H3
InChIKeyKXOVQSCUBHADRK-UHFFFAOYSA-N
XLogP4.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.78
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-octoxyethyl 4-butylbenzoate
CID 140608616
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631984
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631965
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
2-nonoxyethyl benzoate
CID 140608587
2-decoxyethyl 3-butylbenzoate
CID 140608717
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of 2-hexoxyethyl 4-butylbenzoate?
The IUPAC name of 2-hexoxyethyl 4-butylbenzoate (CID 140608518) is 2-hexoxyethyl 4-butylbenzoate.
What is the SMILES notation for 2-hexoxyethyl 4-butylbenzoate?
The canonical SMILES for 2-hexoxyethyl 4-butylbenzoate is CCCCCCOCCOC(=O)c1ccc(CCCC)cc1.
What is the InChIKey of 2-hexoxyethyl 4-butylbenzoate?
The InChIKey is KXOVQSCUBHADRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-5-7-8-14-21-15-16-22-19(20)18-12-10-17(11-13-18)9-6-4-2/h10-13H,3-9,14-16H2,1-2H3.
What are the key properties of 2-hexoxyethyl 4-butylbenzoate?
2-hexoxyethyl 4-butylbenzoate has a molecular weight of 306.45 g/mol, XLogP of 4.78, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxyethyl 4-butylbenzoate is sourced from PubChem (CID 140608518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).