1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one

C31H62O6 — CID 170040713

IUPAC1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one
SMILESCCCCCCC(=O)COCCOCCOCCOCCOCCC(CCCCCC)CCCCCC
InChIInChI=1S/C31H62O6/c1-4-7-10-13-16-30(17-14-11-8-5-2)19-20-33-21-22-34-23-24-35-25-26-36-27-28-37-29-31(32)18-15-12-9-6-3/h30H,4-29H2,1-3H3
InChIKeyLJLZGTJYXBEPQG-UHFFFAOYSA-N
MW530.83 g/mol
LogP7.56
Rot. Bonds32

About 1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one

1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one (PubChem CID 170040713) has the molecular formula C31H62O6 and a molecular weight of 530.83 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one.

Molecular Properties

Compound Name1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one
PubChem CID170040713
Molecular FormulaC31H62O6
Molecular Weight530.83 g/mol
Exact Mass530.45
IUPAC Name1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one
SMILESCCCCCCC(=O)COCCOCCOCCOCCOCCC(CCCCCC)CCCCCC
InChIInChI=1S/C31H62O6/c1-4-7-10-13-16-30(17-14-11-8-5-2)19-20-33-21-22-34-23-24-35-25-26-36-27-28-37-29-31(32)18-15-12-9-6-3/h30H,4-29H2,1-3H3
InChIKeyLJLZGTJYXBEPQG-UHFFFAOYSA-N
XLogP7.56
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.83
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-hexoxyundecan-2-one
CID 57063853
23-dodecylpentatriacontan-12-one
CID 140659228
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
1-(2-aminoethoxy)dodecan-2-one
CID 116590896
1,4-dioctoxybutan-2-one
CID 71375550
3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one
CID 166733472
1-ethoxyhexadecan-2-one
CID 58991968
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-octyltridecyl 2-[2-(3-methoxypropoxy)ethoxy]acetate
CID 155411298
6-(2-ethoxyethyl)dodecane
CID 130410548

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one?
The IUPAC name of 1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one (CID 170040713) is 1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one.
What is the SMILES notation for 1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one?
The canonical SMILES for 1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one is CCCCCCC(=O)COCCOCCOCCOCCOCCC(CCCCCC)CCCCCC.
What is the InChIKey of 1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one?
The InChIKey is LJLZGTJYXBEPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O6/c1-4-7-10-13-16-30(17-14-11-8-5-2)19-20-33-21-22-34-23-24-35-25-26-36-27-28-37-29-31(32)18-15-12-9-6-3/h30H,4-29H2,1-3H3.
What are the key properties of 1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one?
1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one has a molecular weight of 530.83 g/mol, XLogP of 7.56, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-(3-hexylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]octan-2-one is sourced from PubChem (CID 170040713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).