bis(1-hydroxydecan-4-yl) carbonate

C21H42O5 — CID 170358619

IUPACbis(1-hydroxydecan-4-yl) carbonate
SMILESCCCCCCC(CCCO)OC(=O)OC(CCCO)CCCCCC
InChIInChI=1S/C21H42O5/c1-3-5-7-9-13-19(15-11-17-22)25-21(24)26-20(16-12-18-23)14-10-8-6-4-2/h19-20,22-23H,3-18H2,1-2H3
InChIKeyGQESMRCFVOKWQI-UHFFFAOYSA-N
MW374.56 g/mol
LogP5.36
Rot. Bonds18

About bis(1-hydroxydecan-4-yl) carbonate

bis(1-hydroxydecan-4-yl) carbonate (PubChem CID 170358619) has the molecular formula C21H42O5 and a molecular weight of 374.56 g/mol. Its IUPAC name is bis(1-hydroxydecan-4-yl) carbonate.

Molecular Properties

Compound Namebis(1-hydroxydecan-4-yl) carbonate
PubChem CID170358619
Molecular FormulaC21H42O5
Molecular Weight374.56 g/mol
Exact Mass374.30
IUPAC Namebis(1-hydroxydecan-4-yl) carbonate
SMILESCCCCCCC(CCCO)OC(=O)OC(CCCO)CCCCCC
InChIInChI=1S/C21H42O5/c1-3-5-7-9-13-19(15-11-17-22)25-21(24)26-20(16-12-18-23)14-10-8-6-4-2/h19-20,22-23H,3-18H2,1-2H3
InChIKeyGQESMRCFVOKWQI-UHFFFAOYSA-N
XLogP5.36
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.56
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

16-hydroxyhexadecan-8-yl acetate
CID 175427631
1-hydroxypentadecan-3-yl hydrogen carbonate
CID 118165795
3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate
CID 125470560
bis(1-oxohexadecan-4-yl) carbonate
CID 118168838
(4S)-4-methoxyundecan-1-ol
CID 53329455
heptadecan-9-yl 3-hydroxypropanoate
CID 172555387
tert-butyl nonadecan-10-yl carbonate
CID 176728212
tricosan-7-yl hydrogen carbonate
CID 87300503
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
icosan-10-yl hydrogen carbonate
CID 151448549
heptacosan-14-yl hydrogen carbonate
CID 87148310

Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxydecan-4-yl) carbonate?
The IUPAC name of bis(1-hydroxydecan-4-yl) carbonate (CID 170358619) is bis(1-hydroxydecan-4-yl) carbonate.
What is the SMILES notation for bis(1-hydroxydecan-4-yl) carbonate?
The canonical SMILES for bis(1-hydroxydecan-4-yl) carbonate is CCCCCCC(CCCO)OC(=O)OC(CCCO)CCCCCC.
What is the InChIKey of bis(1-hydroxydecan-4-yl) carbonate?
The InChIKey is GQESMRCFVOKWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5/c1-3-5-7-9-13-19(15-11-17-22)25-21(24)26-20(16-12-18-23)14-10-8-6-4-2/h19-20,22-23H,3-18H2,1-2H3.
What are the key properties of bis(1-hydroxydecan-4-yl) carbonate?
bis(1-hydroxydecan-4-yl) carbonate has a molecular weight of 374.56 g/mol, XLogP of 5.36, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxydecan-4-yl) carbonate is sourced from PubChem (CID 170358619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).