6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid

C25H46O7 — CID 166582005

IUPAC6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
SMILESCCCCCCCCC(O)C(CCCCCCCC(=O)OC)OC(=O)CCCCC(=O)O
InChIInChI=1S/C25H46O7/c1-3-4-5-6-8-11-16-21(26)22(32-25(30)20-15-14-18-23(27)28)17-12-9-7-10-13-19-24(29)31-2/h21-22,26H,3-20H2,1-2H3,(H,27,28)
InChIKeyOXJWTXWTDNHOBP-UHFFFAOYSA-N
MW458.64 g/mol
LogP5.56
Rot. Bonds22

About 6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid

6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid (PubChem CID 166582005) has the molecular formula C25H46O7 and a molecular weight of 458.64 g/mol. Its IUPAC name is 6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
PubChem CID166582005
Molecular FormulaC25H46O7
Molecular Weight458.64 g/mol
Exact Mass458.32
IUPAC Name6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
SMILESCCCCCCCCC(O)C(CCCCCCCC(=O)OC)OC(=O)CCCCC(=O)O
InChIInChI=1S/C25H46O7/c1-3-4-5-6-8-11-16-21(26)22(32-25(30)20-15-14-18-23(27)28)17-12-9-7-10-13-19-24(29)31-2/h21-22,26H,3-20H2,1-2H3,(H,27,28)
InChIKeyOXJWTXWTDNHOBP-UHFFFAOYSA-N
XLogP5.56
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid
CID 166582249
(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid
CID 98092713
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 175332493
dodecanoic acid;methyl hexadecanoate
CID 172688235
decanoic acid;methyl hexanoate
CID 160741081
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate
CID 166582050
6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate
CID 166582236
29-tetradecanoyloxytriacontanoic acid
CID 175500043
23-docosanoyloxytetracosanoic acid
CID 133050807

Frequently Asked Questions

What is the IUPAC name of 6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid?
The IUPAC name of 6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid (CID 166582005) is 6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid.
What is the SMILES notation for 6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid?
The canonical SMILES for 6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid is CCCCCCCCC(O)C(CCCCCCCC(=O)OC)OC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid?
The InChIKey is OXJWTXWTDNHOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O7/c1-3-4-5-6-8-11-16-21(26)22(32-25(30)20-15-14-18-23(27)28)17-12-9-7-10-13-19-24(29)31-2/h21-22,26H,3-20H2,1-2H3,(H,27,28).
What are the key properties of 6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid?
6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid has a molecular weight of 458.64 g/mol, XLogP of 5.56, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid is sourced from PubChem (CID 166582005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).