(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate

C37H72O5 — CID 88854004

IUPAC(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C37H72O5/c1-4-6-8-22-28-34(38)29-23-18-14-10-12-17-21-27-33-37(40)42-35(30-24-9-7-5-2)31-25-19-15-11-13-16-20-26-32-36(39)41-3/h34-35,38H,4-33H2,1-3H3
InChIKeyYUUCKYIBXWXRCE-UHFFFAOYSA-N
MW596.98 g/mol
LogP11.17
Rot. Bonds33

About (18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate

(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate (PubChem CID 88854004) has the molecular formula C37H72O5 and a molecular weight of 596.98 g/mol. Its IUPAC name is (18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate.

Molecular Properties

Compound Name(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
PubChem CID88854004
Molecular FormulaC37H72O5
Molecular Weight596.98 g/mol
Exact Mass596.54
IUPAC Name(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C37H72O5/c1-4-6-8-22-28-34(38)29-23-18-14-10-12-17-21-27-33-37(40)42-35(30-24-9-7-5-2)31-25-19-15-11-13-16-20-26-32-36(39)41-3/h34-35,38H,4-33H2,1-3H3
InChIKeyYUUCKYIBXWXRCE-UHFFFAOYSA-N
XLogP11.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 511.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditridecan-7-yl 7-hydroxytridecanedioate
CID 166055317
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
(18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate
CID 158377964
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
heptadecan-9-yl hexanoate
CID 163299458
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267

Frequently Asked Questions

What is the IUPAC name of (18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate?
The IUPAC name of (18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate (CID 88854004) is (18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate.
What is the SMILES notation for (18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate?
The canonical SMILES for (18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate is CCCCCCC(O)CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OC.
What is the InChIKey of (18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate?
The InChIKey is YUUCKYIBXWXRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O5/c1-4-6-8-22-28-34(38)29-23-18-14-10-12-17-21-27-33-37(40)42-35(30-24-9-7-5-2)31-25-19-15-11-13-16-20-26-32-36(39)41-3/h34-35,38H,4-33H2,1-3H3.
What are the key properties of (18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate?
(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate has a molecular weight of 596.98 g/mol, XLogP of 11.17, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate is sourced from PubChem (CID 88854004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).