6-octoxy-6-oxohexanoate

C14H25O4- — CID 22672253

IUPAC6-octoxy-6-oxohexanoate
SMILESCCCCCCCCOC(=O)CCCCC(=O)[O-]
InChIInChI=1S/C14H26O4/c1-2-3-4-5-6-9-12-18-14(17)11-8-7-10-13(15)16/h2-12H2,1H3,(H,15,16)/p-1
InChIKeyIHLDEDLAZNFOJB-UHFFFAOYSA-M
MW257.35 g/mol
LogP2.20
Rot. Bonds12

About 6-octoxy-6-oxohexanoate

6-octoxy-6-oxohexanoate (PubChem CID 22672253) has the molecular formula C14H25O4- and a molecular weight of 257.35 g/mol. Its IUPAC name is 6-octoxy-6-oxohexanoate.

Molecular Properties

Compound Name6-octoxy-6-oxohexanoate
PubChem CID22672253
Molecular FormulaC14H25O4-
Molecular Weight257.35 g/mol
Exact Mass257.18
IUPAC Name6-octoxy-6-oxohexanoate
SMILESCCCCCCCCOC(=O)CCCCC(=O)[O-]
InChIInChI=1S/C14H26O4/c1-2-3-4-5-6-9-12-18-14(17)11-8-7-10-13(15)16/h2-12H2,1H3,(H,15,16)/p-1
InChIKeyIHLDEDLAZNFOJB-UHFFFAOYSA-M
XLogP2.20
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.20
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

9-octoxy-9-oxononanoate
CID 57352685
potassium 6-dodecoxy-6-oxohexanoate
CID 102118511
octyl decanoate
CID 175814959
heptyl docosanoate
CID 22608919
tricosyl hexanoate
CID 91750368
hexane;icosyl octadecanoate
CID 87774688
dinonyl decanedioate
CID 20075
7-O-hexadecyl 1-O-octyl heptanedioate
CID 91718441
docosyl docosanoate;docosyl octadecanoate
CID 175861310
dodecyl undecanoate
CID 56935973
tetradecyl hexadecanoate;tetradecyl icosanoate;tetradecyl octadecanoate;tetradecyl tetradecanoate
CID 175691785
dioctyl dodecanedioate
CID 3016341

Frequently Asked Questions

What is the IUPAC name of 6-octoxy-6-oxohexanoate?
The IUPAC name of 6-octoxy-6-oxohexanoate (CID 22672253) is 6-octoxy-6-oxohexanoate.
What is the SMILES notation for 6-octoxy-6-oxohexanoate?
The canonical SMILES for 6-octoxy-6-oxohexanoate is CCCCCCCCOC(=O)CCCCC(=O)[O-].
What is the InChIKey of 6-octoxy-6-oxohexanoate?
The InChIKey is IHLDEDLAZNFOJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26O4/c1-2-3-4-5-6-9-12-18-14(17)11-8-7-10-13(15)16/h2-12H2,1H3,(H,15,16)/p-1.
What are the key properties of 6-octoxy-6-oxohexanoate?
6-octoxy-6-oxohexanoate has a molecular weight of 257.35 g/mol, XLogP of 2.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octoxy-6-oxohexanoate is sourced from PubChem (CID 22672253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).