6-carboxyoxyhexyl 6-hydroxyhexyl carbonate

C14H26O7 — CID 171600611

IUPAC6-carboxyoxyhexyl 6-hydroxyhexyl carbonate
SMILESO=C(O)OCCCCCCOC(=O)OCCCCCCO
InChIInChI=1S/C14H26O7/c15-9-5-1-2-7-11-20-14(18)21-12-8-4-3-6-10-19-13(16)17/h15H,1-12H2,(H,16,17)
InChIKeyPTRUQCRVFFGTPE-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.95
Rot. Bonds13

About 6-carboxyoxyhexyl 6-hydroxyhexyl carbonate

6-carboxyoxyhexyl 6-hydroxyhexyl carbonate (PubChem CID 171600611) has the molecular formula C14H26O7 and a molecular weight of 306.35 g/mol. Its IUPAC name is 6-carboxyoxyhexyl 6-hydroxyhexyl carbonate.

Molecular Properties

Compound Name6-carboxyoxyhexyl 6-hydroxyhexyl carbonate
PubChem CID171600611
Molecular FormulaC14H26O7
Molecular Weight306.35 g/mol
Exact Mass306.17
IUPAC Name6-carboxyoxyhexyl 6-hydroxyhexyl carbonate
SMILESO=C(O)OCCCCCCOC(=O)OCCCCCCO
InChIInChI=1S/C14H26O7/c15-9-5-1-2-7-11-20-14(18)21-12-8-4-3-6-10-19-13(16)17/h15H,1-12H2,(H,16,17)
InChIKeyPTRUQCRVFFGTPE-UHFFFAOYSA-N
XLogP2.95
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
11-carboxyoxyundecyl hydrogen carbonate
CID 87454351
6-carboxyoxyhexyl hydrogen carbonate
CID 10420507
carbonic acid;5-carboxyoxypentyl hydrogen carbonate
CID 87376927
6-(2-hydroxyethoxycarbonyloxy)hexyl 2-hydroxyethyl carbonate;bis(yttrium)
CID 140635711
bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid
CID 159702607
[4-(6-hydroxyhexoxycarbonyloxymethyl)cyclohexyl]methyl 6-hydroxyhexyl carbonate
CID 21031357
triheptacontyl hydrogen carbonate
CID 142754463
heptaheptacontyl hydrogen carbonate
CID 162768324
6-aminohexyl hydrogen carbonate;hydrochloride
CID 171616811
6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130

Frequently Asked Questions

What is the IUPAC name of 6-carboxyoxyhexyl 6-hydroxyhexyl carbonate?
The IUPAC name of 6-carboxyoxyhexyl 6-hydroxyhexyl carbonate (CID 171600611) is 6-carboxyoxyhexyl 6-hydroxyhexyl carbonate.
What is the SMILES notation for 6-carboxyoxyhexyl 6-hydroxyhexyl carbonate?
The canonical SMILES for 6-carboxyoxyhexyl 6-hydroxyhexyl carbonate is O=C(O)OCCCCCCOC(=O)OCCCCCCO.
What is the InChIKey of 6-carboxyoxyhexyl 6-hydroxyhexyl carbonate?
The InChIKey is PTRUQCRVFFGTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O7/c15-9-5-1-2-7-11-20-14(18)21-12-8-4-3-6-10-19-13(16)17/h15H,1-12H2,(H,16,17).
What are the key properties of 6-carboxyoxyhexyl 6-hydroxyhexyl carbonate?
6-carboxyoxyhexyl 6-hydroxyhexyl carbonate has a molecular weight of 306.35 g/mol, XLogP of 2.95, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carboxyoxyhexyl 6-hydroxyhexyl carbonate is sourced from PubChem (CID 171600611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).