[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate

C38H74O5 — CID 22609176

IUPAC[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
SMILESCCC(CO)(COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C38H74O5/c1-6-38(31-39,32-42-36(40)29-25-21-17-13-9-7-11-15-19-23-27-34(2)3)33-43-37(41)30-26-22-18-14-10-8-12-16-20-24-28-35(4)5/h34-35,39H,6-33H2,1-5H3
InChIKeyDYEMMKYUESWEKW-UHFFFAOYSA-N
MW611.01 g/mol
LogP11.14
Rot. Bonds32

About [2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate

[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate (PubChem CID 22609176) has the molecular formula C38H74O5 and a molecular weight of 611.01 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
PubChem CID22609176
Molecular FormulaC38H74O5
Molecular Weight611.01 g/mol
Exact Mass610.55
IUPAC Name[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
SMILESCCC(CO)(COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C38H74O5/c1-6-38(31-39,32-42-36(40)29-25-21-17-13-9-7-11-15-19-23-27-34(2)3)33-43-37(41)30-26-22-18-14-10-8-12-16-20-24-28-35(4)5/h34-35,39H,6-33H2,1-5H3
InChIKeyDYEMMKYUESWEKW-UHFFFAOYSA-N
XLogP11.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.01
LogP ≤ 511.14
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

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
CID 87353288
[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
CID 11643239
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
[2,2-bis(hydroxymethyl)-3-[2-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)-2-(16-methylheptadecanoyloxymethyl)propoxy]propyl] 16-methylheptadecanoate
CID 141230892
[2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate
CID 101287211
[2-(21-hydroxyhenicosanoyloxymethyl)-2-(hydroxymethyl)butyl] 21-hydroxyhenicosanoate
CID 101287220
[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(hydroxymethyl)butyl heptanoate
CID 20545738
2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate
CID 101287178
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate?
The IUPAC name of [2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate (CID 22609176) is [2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate.
What is the SMILES notation for [2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate?
The canonical SMILES for [2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate is CCC(CO)(COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of [2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate?
The InChIKey is DYEMMKYUESWEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O5/c1-6-38(31-39,32-42-36(40)29-25-21-17-13-9-7-11-15-19-23-27-34(2)3)33-43-37(41)30-26-22-18-14-10-8-12-16-20-24-28-35(4)5/h34-35,39H,6-33H2,1-5H3.
What are the key properties of [2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate?
[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate has a molecular weight of 611.01 g/mol, XLogP of 11.14, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate is sourced from PubChem (CID 22609176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).