hexoxycarbonyl hexyl carbonate

C14H26O5 — CID 18974231

IUPAChexoxycarbonyl hexyl carbonate
SMILESCCCCCCOC(=O)OC(=O)OCCCCCC
InChIInChI=1S/C14H26O5/c1-3-5-7-9-11-17-13(15)19-14(16)18-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyNSJDJKLTACXIPI-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.44
Rot. Bonds10

About hexoxycarbonyl hexyl carbonate

hexoxycarbonyl hexyl carbonate (PubChem CID 18974231) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is hexoxycarbonyl hexyl carbonate.

Molecular Properties

Compound Namehexoxycarbonyl hexyl carbonate
PubChem CID18974231
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Namehexoxycarbonyl hexyl carbonate
SMILESCCCCCCOC(=O)OC(=O)OCCCCCC
InChIInChI=1S/C14H26O5/c1-3-5-7-9-11-17-13(15)19-14(16)18-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyNSJDJKLTACXIPI-UHFFFAOYSA-N
XLogP4.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
carboxy hexoxycarbonyl carbonate
CID 174914086
carboxy tetradecyl carbonate
CID 140966805
azane;dioctyl carbonate
CID 174626203
bis(butoxycarbonyl) carbonate
CID 87650057
carboxy pentyl carbonate
CID 53484270
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
ethyl heptadecyl carbonate
CID 6421524

Frequently Asked Questions

What is the IUPAC name of hexoxycarbonyl hexyl carbonate?
The IUPAC name of hexoxycarbonyl hexyl carbonate (CID 18974231) is hexoxycarbonyl hexyl carbonate.
What is the SMILES notation for hexoxycarbonyl hexyl carbonate?
The canonical SMILES for hexoxycarbonyl hexyl carbonate is CCCCCCOC(=O)OC(=O)OCCCCCC.
What is the InChIKey of hexoxycarbonyl hexyl carbonate?
The InChIKey is NSJDJKLTACXIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-3-5-7-9-11-17-13(15)19-14(16)18-12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of hexoxycarbonyl hexyl carbonate?
hexoxycarbonyl hexyl carbonate has a molecular weight of 274.36 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexoxycarbonyl hexyl carbonate is sourced from PubChem (CID 18974231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).