6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate

C18H34O5 — CID 91692824

IUPAC6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
SMILESCCCCCCOC(=O)CCCCC(=O)OCCOCCCC
InChIInChI=1S/C18H34O5/c1-3-5-7-10-14-22-17(19)11-8-9-12-18(20)23-16-15-21-13-6-4-2/h3-16H2,1-2H3
InChIKeyIMFFJLJMDKZAJP-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.03
Rot. Bonds16

About 6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate

6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate (PubChem CID 91692824) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is 6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate.

Molecular Properties

Compound Name6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
PubChem CID91692824
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
SMILESCCCCCCOC(=O)CCCCC(=O)OCCOCCCC
InChIInChI=1S/C18H34O5/c1-3-5-7-10-14-22-17(19)11-8-9-12-18(20)23-16-15-21-13-6-4-2/h3-16H2,1-2H3
InChIKeyIMFFJLJMDKZAJP-UHFFFAOYSA-N
XLogP4.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butoxyethyl octadecanoate;butyl octadecanoate
CID 162130096
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732
2-dodecoxyethyl octadecanoate
CID 23042460
2-(2-butoxyethoxy)ethyl octadecanoate
CID 3022830
butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121469779
hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469559
tetradecyl 4-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470338
hexyl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469353
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350

Frequently Asked Questions

What is the IUPAC name of 6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate?
The IUPAC name of 6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate (CID 91692824) is 6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate.
What is the SMILES notation for 6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate?
The canonical SMILES for 6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate is CCCCCCOC(=O)CCCCC(=O)OCCOCCCC.
What is the InChIKey of 6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate?
The InChIKey is IMFFJLJMDKZAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-3-5-7-10-14-22-17(19)11-8-9-12-18(20)23-16-15-21-13-6-4-2/h3-16H2,1-2H3.
What are the key properties of 6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate?
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate has a molecular weight of 330.47 g/mol, XLogP of 4.03, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate is sourced from PubChem (CID 91692824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).