[4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate

C22H40O8 — CID 21031357

IUPAC[4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate
SMILESO=C(OCCCCCCO)OCC1CCC(COC(=O)OCCCCCCO)CC1
InChIInChI=1S/C22H40O8/c23-13-5-1-3-7-15-27-21(25)29-17-19-9-11-20(12-10-19)18-30-22(26)28-16-8-4-2-6-14-24/h19-20,23-24H,1-18H2
InChIKeyWUPDZJPZOXHIFK-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.20
Rot. Bonds16

About [4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate

[4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate (PubChem CID 21031357) has the molecular formula C22H40O8 and a molecular weight of 432.55 g/mol. Its IUPAC name is [4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate.

Molecular Properties

Compound Name[4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate
PubChem CID21031357
Molecular FormulaC22H40O8
Molecular Weight432.55 g/mol
Exact Mass432.27
IUPAC Name[4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate
SMILESO=C(OCCCCCCO)OCC1CCC(COC(=O)OCCCCCCO)CC1
InChIInChI=1S/C22H40O8/c23-13-5-1-3-7-15-27-21(25)29-17-19-9-11-20(12-10-19)18-30-22(26)28-16-8-4-2-6-14-24/h19-20,23-24H,1-18H2
InChIKeyWUPDZJPZOXHIFK-UHFFFAOYSA-N
XLogP4.20
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(5-hydroxypentyl) carbonate
CID 54559104
6-(6-hydroxyhexoxycarbonyloxy)hexyl 6-hydroxyhexyl carbonate
CID 21031358
6-carboxyoxyhexyl 6-hydroxyhexyl carbonate
CID 171600611
6-(2-hydroxyethoxycarbonyloxy)hexyl 2-hydroxyethyl carbonate;bis(yttrium)
CID 140635711
cyclopropylmethyl methyl carbonate
CID 54535586
2-chloroethyl cyclohexylmethyl carbonate
CID 91697688
6-[4-(6-hydroxyhexoxy)cyclohexyl]oxyhexan-1-ol
CID 54433069
[4-(4-hydroxybutyl)cyclohexyl]methyl N-methylcarbamate
CID 150689675
6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130
2-hydroxyethyl nonyl carbonate
CID 87512716
dipropyl carbonate;dodecan-1-ol
CID 174718706
hexyl 2-hydroxyethyl carbonate
CID 57493507

Frequently Asked Questions

What is the IUPAC name of [4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate?
The IUPAC name of [4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate (CID 21031357) is [4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate.
What is the SMILES notation for [4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate?
The canonical SMILES for [4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate is O=C(OCCCCCCO)OCC1CCC(COC(=O)OCCCCCCO)CC1.
What is the InChIKey of [4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate?
The InChIKey is WUPDZJPZOXHIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O8/c23-13-5-1-3-7-15-27-21(25)29-17-19-9-11-20(12-10-19)18-30-22(26)28-16-8-4-2-6-14-24/h19-20,23-24H,1-18H2.
What are the key properties of [4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate?
[4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate has a molecular weight of 432.55 g/mol, XLogP of 4.20, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate is sourced from PubChem (CID 21031357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).