methyl 12-hydroxy-12-(oxan-2-yl)octadecanoate

C24H46O4 — CID 141003642

IUPACmethyl 12-hydroxy-12-(oxan-2-yl)octadecanoate
SMILESCCCCCCC(O)(CCCCCCCCCCC(=O)OC)C1CCCCO1
InChIInChI=1S/C24H46O4/c1-3-4-5-14-19-24(26,22-17-13-16-21-28-22)20-15-11-9-7-6-8-10-12-18-23(25)27-2/h22,26H,3-21H2,1-2H3
InChIKeyDCEMMQLIACVXQW-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.33
Rot. Bonds17

About methyl 12-hydroxy-12-(oxan-2-yl)octadecanoate

methyl 12-hydroxy-12-(oxan-2-yl)octadecanoate (PubChem CID 141003642) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is methyl 12-hydroxy-12-(oxan-2-yl)octadecanoate.

Molecular Properties

Compound Namemethyl 12-hydroxy-12-(oxan-2-yl)octadecanoate
PubChem CID141003642
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namemethyl 12-hydroxy-12-(oxan-2-yl)octadecanoate
SMILESCCCCCCC(O)(CCCCCCCCCCC(=O)OC)C1CCCCO1
InChIInChI=1S/C24H46O4/c1-3-4-5-14-19-24(26,22-17-13-16-21-28-22)20-15-11-9-7-6-8-10-12-18-23(25)27-2/h22,26H,3-21H2,1-2H3
InChIKeyDCEMMQLIACVXQW-UHFFFAOYSA-N
XLogP6.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxan-2-yl octanoate
CID 23405562
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
methyl heptadecanoate
CID 15609
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
1-(oxan-2-yl)nonan-1-one
CID 114966896
methyl 5,5-dimethylundecanoate
CID 138647692
cyclopentanecarbaldehyde;methyl heptanoate
CID 143522930
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355

Frequently Asked Questions

What is the IUPAC name of methyl 12-hydroxy-12-(oxan-2-yl)octadecanoate?
The IUPAC name of methyl 12-hydroxy-12-(oxan-2-yl)octadecanoate (CID 141003642) is methyl 12-hydroxy-12-(oxan-2-yl)octadecanoate.
What is the SMILES notation for methyl 12-hydroxy-12-(oxan-2-yl)octadecanoate?
The canonical SMILES for methyl 12-hydroxy-12-(oxan-2-yl)octadecanoate is CCCCCCC(O)(CCCCCCCCCCC(=O)OC)C1CCCCO1.
What is the InChIKey of methyl 12-hydroxy-12-(oxan-2-yl)octadecanoate?
The InChIKey is DCEMMQLIACVXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-3-4-5-14-19-24(26,22-17-13-16-21-28-22)20-15-11-9-7-6-8-10-12-18-23(25)27-2/h22,26H,3-21H2,1-2H3.
What are the key properties of methyl 12-hydroxy-12-(oxan-2-yl)octadecanoate?
methyl 12-hydroxy-12-(oxan-2-yl)octadecanoate has a molecular weight of 398.63 g/mol, XLogP of 6.33, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-hydroxy-12-(oxan-2-yl)octadecanoate is sourced from PubChem (CID 141003642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).