[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate

C16H32O5 — CID 87579643

IUPAC[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
SMILESCCCCCCCCCC(=O)OCCC(CO)(CO)CO
InChIInChI=1S/C16H32O5/c1-2-3-4-5-6-7-8-9-15(20)21-11-10-16(12-17,13-18)14-19/h17-19H,2-14H2,1H3
InChIKeyXWLLYQNTIIZWRW-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.02
Rot. Bonds14

About [4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate

[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate (PubChem CID 87579643) has the molecular formula C16H32O5 and a molecular weight of 304.43 g/mol. Its IUPAC name is [4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate.

Molecular Properties

Compound Name[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
PubChem CID87579643
Molecular FormulaC16H32O5
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
SMILESCCCCCCCCCC(=O)OCCC(CO)(CO)CO
InChIInChI=1S/C16H32O5/c1-2-3-4-5-6-7-8-9-15(20)21-11-10-16(12-17,13-18)14-19/h17-19H,2-14H2,1H3
InChIKeyXWLLYQNTIIZWRW-UHFFFAOYSA-N
XLogP2.02
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.02
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

[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 9-methylheptadecanoate
CID 57148830
benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate
CID 174926190
[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate
CID 87416131
1-O-[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-O-(2-hydroxyethyl) hexanedioate
CID 175035735
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[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
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
[3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate
CID 87103074

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate?
The IUPAC name of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate (CID 87579643) is [4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate.
What is the SMILES notation for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate?
The canonical SMILES for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate is CCCCCCCCCC(=O)OCCC(CO)(CO)CO.
What is the InChIKey of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate?
The InChIKey is XWLLYQNTIIZWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O5/c1-2-3-4-5-6-7-8-9-15(20)21-11-10-16(12-17,13-18)14-19/h17-19H,2-14H2,1H3.
What are the key properties of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate?
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate has a molecular weight of 304.43 g/mol, XLogP of 2.02, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate is sourced from PubChem (CID 87579643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).