2,2-bis(hydroxymethyl)butyl heptanoate

C13H26O4 — CID 20545738

IUPAC2,2-bis(hydroxymethyl)butyl heptanoate
SMILESCCCCCCC(=O)OCC(CC)(CO)CO
InChIInChI=1S/C13H26O4/c1-3-5-6-7-8-12(16)17-11-13(4-2,9-14)10-15/h14-15H,3-11H2,1-2H3
InChIKeyOCELHTPLFGWCNG-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.88
Rot. Bonds10

About 2,2-bis(hydroxymethyl)butyl heptanoate

2,2-bis(hydroxymethyl)butyl heptanoate (PubChem CID 20545738) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butyl heptanoate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butyl heptanoate
PubChem CID20545738
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name2,2-bis(hydroxymethyl)butyl heptanoate
SMILESCCCCCCC(=O)OCC(CC)(CO)CO
InChIInChI=1S/C13H26O4/c1-3-5-6-7-8-12(16)17-11-13(4-2,9-14)10-15/h14-15H,3-11H2,1-2H3
InChIKeyOCELHTPLFGWCNG-UHFFFAOYSA-N
XLogP1.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
2,2-bis(hydroxymethyl)butyl 16-hydroxyhexadecanoate
CID 101287178
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate
CID 87881356

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)butyl heptanoate?
The IUPAC name of 2,2-bis(hydroxymethyl)butyl heptanoate (CID 20545738) is 2,2-bis(hydroxymethyl)butyl heptanoate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butyl heptanoate?
The canonical SMILES for 2,2-bis(hydroxymethyl)butyl heptanoate is CCCCCCC(=O)OCC(CC)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)butyl heptanoate?
The InChIKey is OCELHTPLFGWCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-3-5-6-7-8-12(16)17-11-13(4-2,9-14)10-15/h14-15H,3-11H2,1-2H3.
What are the key properties of 2,2-bis(hydroxymethyl)butyl heptanoate?
2,2-bis(hydroxymethyl)butyl heptanoate has a molecular weight of 246.35 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butyl heptanoate is sourced from PubChem (CID 20545738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).