9-octoxy-9-oxononanoate

C17H31O4- — CID 57352685

IUPAC9-octoxy-9-oxononanoate
SMILESCCCCCCCCOC(=O)CCCCCCCC(=O)[O-]
InChIInChI=1S/C17H32O4/c1-2-3-4-5-9-12-15-21-17(20)14-11-8-6-7-10-13-16(18)19/h2-15H2,1H3,(H,18,19)/p-1
InChIKeyYZOIPWVTMVCQFR-UHFFFAOYSA-M
MW299.43 g/mol
LogP3.37
Rot. Bonds15

About 9-octoxy-9-oxononanoate

9-octoxy-9-oxononanoate (PubChem CID 57352685) has the molecular formula C17H31O4- and a molecular weight of 299.43 g/mol. Its IUPAC name is 9-octoxy-9-oxononanoate.

Molecular Properties

Compound Name9-octoxy-9-oxononanoate
PubChem CID57352685
Molecular FormulaC17H31O4-
Molecular Weight299.43 g/mol
Exact Mass299.22
IUPAC Name9-octoxy-9-oxononanoate
SMILESCCCCCCCCOC(=O)CCCCCCCC(=O)[O-]
InChIInChI=1S/C17H32O4/c1-2-3-4-5-9-12-15-21-17(20)14-11-8-6-7-10-13-16(18)19/h2-15H2,1H3,(H,18,19)/p-1
InChIKeyYZOIPWVTMVCQFR-UHFFFAOYSA-M
XLogP3.37
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-octoxy-6-oxohexanoate
CID 22672253
potassium 6-dodecoxy-6-oxohexanoate
CID 102118511
octyl decanoate
CID 175814959
heptyl docosanoate
CID 22608919
tricosyl hexanoate
CID 91750368
hexane;icosyl octadecanoate
CID 87774688
10-O-octyl 1-O-pentyl decanedioate
CID 91729267
nonyl hexanoate
CID 576021
hexadecyl hexadecanoate;hexadecyl tetradecanoate;octadecyl tetradecanoate;tetradecyl hexadecanoate;tetradecyl tetradecanoate
CID 173164722
octadecyl hexadecanoate;octadecyl octadecanoate
CID 158008402
octacosyl tetracosanoate
CID 5320253
dioctyl hexanedioate
CID 161382548

Frequently Asked Questions

What is the IUPAC name of 9-octoxy-9-oxononanoate?
The IUPAC name of 9-octoxy-9-oxononanoate (CID 57352685) is 9-octoxy-9-oxononanoate.
What is the SMILES notation for 9-octoxy-9-oxononanoate?
The canonical SMILES for 9-octoxy-9-oxononanoate is CCCCCCCCOC(=O)CCCCCCCC(=O)[O-].
What is the InChIKey of 9-octoxy-9-oxononanoate?
The InChIKey is YZOIPWVTMVCQFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H32O4/c1-2-3-4-5-9-12-15-21-17(20)14-11-8-6-7-10-13-16(18)19/h2-15H2,1H3,(H,18,19)/p-1.
What are the key properties of 9-octoxy-9-oxononanoate?
9-octoxy-9-oxononanoate has a molecular weight of 299.43 g/mol, XLogP of 3.37, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octoxy-9-oxononanoate is sourced from PubChem (CID 57352685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).