methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate

C21H40O5 — CID 58937928

IUPACmethyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate
SMILESCOC(=O)C(C)(C)CCCCCC(O)CCCCCC(C)(C)OC(C)=O
InChIInChI=1S/C21H40O5/c1-17(22)26-21(4,5)16-12-8-10-14-18(23)13-9-7-11-15-20(2,3)19(24)25-6/h18,23H,7-16H2,1-6H3
InChIKeyFJALAMJCRCBKPR-UHFFFAOYSA-N
MW372.55 g/mol
LogP4.79
Rot. Bonds14

About methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate

methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate (PubChem CID 58937928) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate.

Molecular Properties

Compound Namemethyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate
PubChem CID58937928
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Namemethyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate
SMILESCOC(=O)C(C)(C)CCCCCC(O)CCCCCC(C)(C)OC(C)=O
InChIInChI=1S/C21H40O5/c1-17(22)26-21(4,5)16-12-8-10-14-18(23)13-9-7-11-15-20(2,3)19(24)25-6/h18,23H,7-16H2,1-6H3
InChIKeyFJALAMJCRCBKPR-UHFFFAOYSA-N
XLogP4.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate
CID 59660139
methyl 4-acetyloxy-2,2,4-trimethylpentanoate
CID 153354555
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792
bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321403
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
methyl 5-methoxy-2,2-dimethylpentanoate
CID 89066099
7-(7-methoxy-6,6-dimethyl-7-oxoheptyl)sulfinyl-2,2,3-trimethylheptanoic acid
CID 150687006
bis[2-(dioctylamino)ethyl] 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321458
dimethyl 2,2-dimethylhexanedioate
CID 28400
methyl 2,2-dimethyl-5-propan-2-yloxypentanoate
CID 59323556
7-hydroxy-12-methoxy-2,2,12-trimethyltridecanal
CID 58097527

Frequently Asked Questions

What is the IUPAC name of methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate?
The IUPAC name of methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate (CID 58937928) is methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate.
What is the SMILES notation for methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate?
The canonical SMILES for methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate is COC(=O)C(C)(C)CCCCCC(O)CCCCCC(C)(C)OC(C)=O.
What is the InChIKey of methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate?
The InChIKey is FJALAMJCRCBKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5/c1-17(22)26-21(4,5)16-12-8-10-14-18(23)13-9-7-11-15-20(2,3)19(24)25-6/h18,23H,7-16H2,1-6H3.
What are the key properties of methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate?
methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate has a molecular weight of 372.55 g/mol, XLogP of 4.79, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-acetyloxy-8-hydroxy-2,2,14-trimethylpentadecanoate is sourced from PubChem (CID 58937928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).