nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate

C41H80O6 — CID 169059593

IUPACnonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCOCC(CC(C)(C)C)OCCCCCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C41H80O6/c1-6-8-10-12-14-21-28-34-46-39(42)30-24-18-16-20-26-32-44-37-38(36-41(3,4)5)45-33-27-23-17-19-25-31-40(43)47-35-29-22-15-13-11-9-7-2/h38H,6-37H2,1-5H3
InChIKeyGUUYZIFWRPQFJS-UHFFFAOYSA-N
MW669.09 g/mol
LogP12.09
Rot. Bonds36

About nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate

nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate (PubChem CID 169059593) has the molecular formula C41H80O6 and a molecular weight of 669.09 g/mol. Its IUPAC name is nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate.

Molecular Properties

Compound Namenonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate
PubChem CID169059593
Molecular FormulaC41H80O6
Molecular Weight669.09 g/mol
Exact Mass668.60
IUPAC Namenonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCOCC(CC(C)(C)C)OCCCCCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C41H80O6/c1-6-8-10-12-14-21-28-34-46-39(42)30-24-18-16-20-26-32-44-37-38(36-41(3,4)5)45-33-27-23-17-19-25-31-40(43)47-35-29-22-15-13-11-9-7-2/h38H,6-37H2,1-5H3
InChIKeyGUUYZIFWRPQFJS-UHFFFAOYSA-N
XLogP12.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.09
LogP ≤ 512.09
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

2,3-didecoxypropyl decanoate
CID 87344729
7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
CID 91717910
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543
dotriacontyl pentacosanoate
CID 168953252
henicosyl pentacosanoate
CID 170167377
pentacosyl hexadecanoate
CID 71330492
hentriacontyl hexadecanoate
CID 172856688
1-O-heptyl 7-O-undecyl heptanedioate
CID 91718424
docosyl tridecanoate
CID 141251166
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate?
The IUPAC name of nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate (CID 169059593) is nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate.
What is the SMILES notation for nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate?
The canonical SMILES for nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate is CCCCCCCCCOC(=O)CCCCCCCOCC(CC(C)(C)C)OCCCCCCCC(=O)OCCCCCCCCC.
What is the InChIKey of nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate?
The InChIKey is GUUYZIFWRPQFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O6/c1-6-8-10-12-14-21-28-34-46-39(42)30-24-18-16-20-26-32-44-37-38(36-41(3,4)5)45-33-27-23-17-19-25-31-40(43)47-35-29-22-15-13-11-9-7-2/h38H,6-37H2,1-5H3.
What are the key properties of nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate?
nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate has a molecular weight of 669.09 g/mol, XLogP of 12.09, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate is sourced from PubChem (CID 169059593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).