butyl 8-(3-octyloxiran-2-yl)octanoate

C22H42O3 — CID 7830

IUPACbutyl 8-(3-octyloxiran-2-yl)octanoate
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)OCCCC
InChIInChI=1S/C22H42O3/c1-3-5-7-8-10-13-16-20-21(25-20)17-14-11-9-12-15-18-22(23)24-19-6-4-2/h20-21H,3-19H2,1-2H3
InChIKeyFEXXLIKDYGCVGJ-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.58
Rot. Bonds18

About butyl 8-(3-octyloxiran-2-yl)octanoate

butyl 8-(3-octyloxiran-2-yl)octanoate (PubChem CID 7830) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is butyl 8-(3-octyloxiran-2-yl)octanoate.

Molecular Properties

Compound Namebutyl 8-(3-octyloxiran-2-yl)octanoate
PubChem CID7830
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Namebutyl 8-(3-octyloxiran-2-yl)octanoate
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)OCCCC
InChIInChI=1S/C22H42O3/c1-3-5-7-8-10-13-16-20-21(25-20)17-14-11-9-12-15-18-22(23)24-19-6-4-2/h20-21H,3-19H2,1-2H3
InChIKeyFEXXLIKDYGCVGJ-UHFFFAOYSA-N
XLogP6.58
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tricaprylin
CID 10850
Isopropyl Myristate
CID 8042
Methyl Palmitate
CID 8181
Dibutyl Sebacate
CID 7986
Isopropyl Palmitate
CID 8907
Ethyl Dodecanoate
CID 7800
Tricaprin
CID 69310
Ethyl Myristate
CID 31283
Hexyl Octanoate
CID 14228
Triheptanoin
CID 69286
Cetyl Palmitate
CID 10889
Tripalmitin
CID 11147

Frequently Asked Questions

What is the IUPAC name of butyl 8-(3-octyloxiran-2-yl)octanoate?
The IUPAC name of butyl 8-(3-octyloxiran-2-yl)octanoate (CID 7830) is butyl 8-(3-octyloxiran-2-yl)octanoate.
What is the SMILES notation for butyl 8-(3-octyloxiran-2-yl)octanoate?
The canonical SMILES for butyl 8-(3-octyloxiran-2-yl)octanoate is CCCCCCCCC1OC1CCCCCCCC(=O)OCCCC.
What is the InChIKey of butyl 8-(3-octyloxiran-2-yl)octanoate?
The InChIKey is FEXXLIKDYGCVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-3-5-7-8-10-13-16-20-21(25-20)17-14-11-9-12-15-18-22(23)24-19-6-4-2/h20-21H,3-19H2,1-2H3.
What are the key properties of butyl 8-(3-octyloxiran-2-yl)octanoate?
butyl 8-(3-octyloxiran-2-yl)octanoate has a molecular weight of 354.58 g/mol, XLogP of 6.58, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 8-(3-octyloxiran-2-yl)octanoate is sourced from PubChem (CID 7830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).