4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate

C21H34O5 — CID 54410325

IUPAC4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
SMILESCCCCCCOCCCCOCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C21H34O5/c1-2-3-4-5-14-24-15-6-7-16-25-17-8-9-18-26-21(23)19-10-12-20(22)13-11-19/h10-13,22H,2-9,14-18H2,1H3
InChIKeyVTQVXHROALOIHU-UHFFFAOYSA-N
MW366.50 g/mol
LogP4.72
Rot. Bonds16

About 4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate

4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate (PubChem CID 54410325) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate.

Molecular Properties

Compound Name4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
PubChem CID54410325
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
SMILESCCCCCCOCCCCOCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C21H34O5/c1-2-3-4-5-14-24-15-6-7-16-25-17-8-9-18-26-21(23)19-10-12-20(22)13-11-19/h10-13,22H,2-9,14-18H2,1H3
InChIKeyVTQVXHROALOIHU-UHFFFAOYSA-N
XLogP4.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631965
2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631984
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butane;docosyl 4-hydroxybenzoate
CID 175271638
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
5-(diheptylamino)pentyl 4-hydroxybenzoate
CID 139714343
[(E)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343
[(E)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355
5-(dioctylamino)pentyl 4-hydroxybenzoate
CID 139714334
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate?
The IUPAC name of 4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate (CID 54410325) is 4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate.
What is the SMILES notation for 4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate?
The canonical SMILES for 4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate is CCCCCCOCCCCOCCCCOC(=O)c1ccc(O)cc1.
What is the InChIKey of 4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate?
The InChIKey is VTQVXHROALOIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-2-3-4-5-14-24-15-6-7-16-25-17-8-9-18-26-21(23)19-10-12-20(22)13-11-19/h10-13,22H,2-9,14-18H2,1H3.
What are the key properties of 4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate?
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate has a molecular weight of 366.50 g/mol, XLogP of 4.72, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate is sourced from PubChem (CID 54410325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).