[6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate

C18H34O5 — CID 101106650

IUPAC[6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1COCC(CO)O1
InChIInChI=1S/C18H34O5/c1-2-3-4-5-6-7-8-9-10-11-18(20)22-15-17-14-21-13-16(12-19)23-17/h16-17,19H,2-15H2,1H3
InChIKeyIAUSSAKDSRAQKC-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.23
Rot. Bonds13

About [6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate

[6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate (PubChem CID 101106650) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is [6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate
PubChem CID101106650
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name[6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1COCC(CO)O1
InChIInChI=1S/C18H34O5/c1-2-3-4-5-6-7-8-9-10-11-18(20)22-15-17-14-21-13-16(12-19)23-17/h16-17,19H,2-15H2,1H3
InChIKeyIAUSSAKDSRAQKC-UHFFFAOYSA-N
XLogP3.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-methyl-1,4-dioxan-2-yl)methyl 18-hydroxyoctadecanoate
CID 54378594
(17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate
CID 164608718
[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
CID 118183523
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methyl butanoate
CID 118169205
[(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate
CID 11365499
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate
CID 51040919
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]methyl octadecanoate
CID 52922108
(5-tridecyloxolan-2-yl)methyl 5-chloropentanoate
CID 14326609
CID 131874851
CID 131874851

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate?
The IUPAC name of [6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate (CID 101106650) is [6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate.
What is the SMILES notation for [6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate?
The canonical SMILES for [6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1COCC(CO)O1.
What is the InChIKey of [6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate?
The InChIKey is IAUSSAKDSRAQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-2-3-4-5-6-7-8-9-10-11-18(20)22-15-17-14-21-13-16(12-19)23-17/h16-17,19H,2-15H2,1H3.
What are the key properties of [6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate?
[6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate has a molecular weight of 330.47 g/mol, XLogP of 3.23, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate is sourced from PubChem (CID 101106650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).