[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate

C13H26O5 — CID 22628743

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
SMILESCC(C)CCCCC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C13H26O5/c1-11(2)5-3-4-6-12(17)18-10-13(7-14,8-15)9-16/h11,14-16H,3-10H2,1-2H3
InChIKeyQMYZTHQTTSETEI-UHFFFAOYSA-N
MW262.35 g/mol
LogP0.71
Rot. Bonds10

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate (PubChem CID 22628743) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
PubChem CID22628743
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
SMILESCC(C)CCCCC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C13H26O5/c1-11(2)5-3-4-6-12(17)18-10-13(7-14,8-15)9-16/h11,14-16H,3-10H2,1-2H3
InChIKeyQMYZTHQTTSETEI-UHFFFAOYSA-N
XLogP0.71
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.71
H-Bond Donors ≤ 53
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(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
CID 11643239
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
CID 22609176
[2,2-bis(hydroxymethyl)-3-[2-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)-2-(16-methylheptadecanoyloxymethyl)propoxy]propyl] 16-methylheptadecanoate
CID 141230892
2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
CID 87353288
[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate
CID 122221266
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate
CID 175923168
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate (CID 22628743) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate is CC(C)CCCCC(=O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate?
The InChIKey is QMYZTHQTTSETEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5/c1-11(2)5-3-4-6-12(17)18-10-13(7-14,8-15)9-16/h11,14-16H,3-10H2,1-2H3.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate has a molecular weight of 262.35 g/mol, XLogP of 0.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate is sourced from PubChem (CID 22628743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).