methyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate

C23H46O3 — CID 88581130

IUPACmethyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate
SMILESCOC(=O)CCC(C)(C)CCCC(C)CCCC(O)CCCC(C)(C)C
InChIInChI=1S/C23H46O3/c1-19(11-8-13-20(24)14-10-16-22(2,3)4)12-9-17-23(5,6)18-15-21(25)26-7/h19-20,24H,8-18H2,1-7H3
InChIKeyQKPNGWZPYRGQTP-UHFFFAOYSA-N
MW370.62 g/mol
LogP6.52
Rot. Bonds14

About methyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate

methyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate (PubChem CID 88581130) has the molecular formula C23H46O3 and a molecular weight of 370.62 g/mol. Its IUPAC name is methyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate.

Molecular Properties

Compound Namemethyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate
PubChem CID88581130
Molecular FormulaC23H46O3
Molecular Weight370.62 g/mol
Exact Mass370.34
IUPAC Namemethyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate
SMILESCOC(=O)CCC(C)(C)CCCC(C)CCCC(O)CCCC(C)(C)C
InChIInChI=1S/C23H46O3/c1-19(11-8-13-20(24)14-10-16-22(2,3)4)12-9-17-23(5,6)18-15-21(25)26-7/h19-20,24H,8-18H2,1-7H3
InChIKeyQKPNGWZPYRGQTP-UHFFFAOYSA-N
XLogP6.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 7-hydroxy-4,4-dimethylheptanoate
CID 174794936
methyl 3,20,20-trimethylhenicosanoate
CID 568121
dimethyl 4,9-dimethyldodecanedioate
CID 102494316
methyl 6,6-dimethylheptanoate
CID 20777196
dimethyl 5,5,14,14-tetramethyl-8,11-dioxooctadecanedioate
CID 89313630
dimethyl 4-methylheptanedioate
CID 521222
CID 162111833
CID 162111833
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
methyl 5,7-dihydroxyheptanoate
CID 123290947
dimethyl 4-methyltetradecanedioate
CID 87116988
methyl 5,5-dimethyl-9-oxodecanoate
CID 549826
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282

Frequently Asked Questions

What is the IUPAC name of methyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate?
The IUPAC name of methyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate (CID 88581130) is methyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate.
What is the SMILES notation for methyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate?
The canonical SMILES for methyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate is COC(=O)CCC(C)(C)CCCC(C)CCCC(O)CCCC(C)(C)C.
What is the InChIKey of methyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate?
The InChIKey is QKPNGWZPYRGQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O3/c1-19(11-8-13-20(24)14-10-16-22(2,3)4)12-9-17-23(5,6)18-15-21(25)26-7/h19-20,24H,8-18H2,1-7H3.
What are the key properties of methyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate?
methyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate has a molecular weight of 370.62 g/mol, XLogP of 6.52, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate is sourced from PubChem (CID 88581130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).