[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate

C41H80O6 — CID 11643239

IUPAC[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H80O6/c1-37(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(44)46-35-41(33-42,34-43)36-47-40(45)32-28-24-20-16-12-8-6-10-14-18-22-26-30-38(3)4/h37-38,42-43H,5-36H2,1-4H3
InChIKeyUXFNXQOUKCRBHD-UHFFFAOYSA-N
MW669.09 g/mol
LogP11.28
Rot. Bonds36

About [2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate

[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate (PubChem CID 11643239) has the molecular formula C41H80O6 and a molecular weight of 669.09 g/mol. Its IUPAC name is [2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
PubChem CID11643239
Molecular FormulaC41H80O6
Molecular Weight669.09 g/mol
Exact Mass668.60
IUPAC Name[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H80O6/c1-37(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(44)46-35-41(33-42,34-43)36-47-40(45)32-28-24-20-16-12-8-6-10-14-18-22-26-30-38(3)4/h37-38,42-43H,5-36H2,1-4H3
InChIKeyUXFNXQOUKCRBHD-UHFFFAOYSA-N
XLogP11.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.09
LogP ≤ 511.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
[2,2-bis(hydroxymethyl)-3-[2-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)-2-(16-methylheptadecanoyloxymethyl)propoxy]propyl] 16-methylheptadecanoate
CID 141230892
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
CID 22609176
[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate
CID 122221266
2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
CID 87353288
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
ethyl 17-methyloctadecanoate
CID 122524767

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate?
The IUPAC name of [2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate (CID 11643239) is [2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate.
What is the SMILES notation for [2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate?
The canonical SMILES for [2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate?
The InChIKey is UXFNXQOUKCRBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O6/c1-37(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(44)46-35-41(33-42,34-43)36-47-40(45)32-28-24-20-16-12-8-6-10-14-18-22-26-30-38(3)4/h37-38,42-43H,5-36H2,1-4H3.
What are the key properties of [2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate?
[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate has a molecular weight of 669.09 g/mol, XLogP of 11.28, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate is sourced from PubChem (CID 11643239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).