(18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate

C57H112O8 — CID 158377964

IUPAC(18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)OC.CCCCCCC(O)CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC
InChIInChI=1S/C38H74O5.C19H38O3/c1-4-7-9-23-29-35(39)30-24-19-15-11-13-18-22-28-34-38(41)43-36(31-25-10-8-5-2)32-26-20-16-12-14-17-21-27-33-37(40)42-6-3;1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h35-36,39H,4-34H2,1-3H3;18,20H,3-17H2,1-2H3
InChIKeyGVKXURYZPFAATK-UHFFFAOYSA-N
MW925.51 g/mol
LogP16.96
Rot. Bonds50

About (18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate

(18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate (PubChem CID 158377964) has the molecular formula C57H112O8 and a molecular weight of 925.51 g/mol. Its IUPAC name is (18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate.

Molecular Properties

Compound Name(18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate
PubChem CID158377964
Molecular FormulaC57H112O8
Molecular Weight925.51 g/mol
Exact Mass924.84
IUPAC Name(18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)OC.CCCCCCC(O)CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC
InChIInChI=1S/C38H74O5.C19H38O3/c1-4-7-9-23-29-35(39)30-24-19-15-11-13-18-22-28-34-38(41)43-36(31-25-10-8-5-2)32-26-20-16-12-14-17-21-27-33-37(40)42-6-3;1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h35-36,39H,4-34H2,1-3H3;18,20H,3-17H2,1-2H3
InChIKeyGVKXURYZPFAATK-UHFFFAOYSA-N
XLogP16.96
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.51
LogP ≤ 516.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004
ditridecan-7-yl 7-hydroxytridecanedioate
CID 166055317
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl hexanoate;icosan-9-ol
CID 170307384
(18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate
CID 158185605
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
ethyl 5-hydroxyhexadecanoate
CID 171612820

Frequently Asked Questions

What is the IUPAC name of (18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate?
The IUPAC name of (18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate (CID 158377964) is (18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate.
What is the SMILES notation for (18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate?
The canonical SMILES for (18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate is CCCCCCC(O)CCCCCCCCCCC(=O)OC.CCCCCCC(O)CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC.
What is the InChIKey of (18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate?
The InChIKey is GVKXURYZPFAATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O5.C19H38O3/c1-4-7-9-23-29-35(39)30-24-19-15-11-13-18-22-28-34-38(41)43-36(31-25-10-8-5-2)32-26-20-16-12-14-17-21-27-33-37(40)42-6-3;1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h35-36,39H,4-34H2,1-3H3;18,20H,3-17H2,1-2H3.
What are the key properties of (18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate?
(18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate has a molecular weight of 925.51 g/mol, XLogP of 16.96, 50 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate is sourced from PubChem (CID 158377964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).