5-ethylundecan-6-yloxy hydrogen carbonate

C14H28O4 — CID 87718198

IUPAC5-ethylundecan-6-yloxy hydrogen carbonate
SMILESCCCCCC(OOC(=O)O)C(CC)CCCC
InChIInChI=1S/C14H28O4/c1-4-7-9-11-13(17-18-14(15)16)12(6-3)10-8-5-2/h12-13H,4-11H2,1-3H3,(H,15,16)
InChIKeyQHKIMKVEJDFVMK-UHFFFAOYSA-N
MW260.37 g/mol
LogP4.78
Rot. Bonds11

About 5-ethylundecan-6-yloxy hydrogen carbonate

5-ethylundecan-6-yloxy hydrogen carbonate (PubChem CID 87718198) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is 5-ethylundecan-6-yloxy hydrogen carbonate.

Molecular Properties

Compound Name5-ethylundecan-6-yloxy hydrogen carbonate
PubChem CID87718198
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name5-ethylundecan-6-yloxy hydrogen carbonate
SMILESCCCCCC(OOC(=O)O)C(CC)CCCC
InChIInChI=1S/C14H28O4/c1-4-7-9-11-13(17-18-14(15)16)12(6-3)10-8-5-2/h12-13H,4-11H2,1-3H3,(H,15,16)
InChIKeyQHKIMKVEJDFVMK-UHFFFAOYSA-N
XLogP4.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

6-ethyldecan-5-yloxy hydrogen carbonate
CID 87793236
12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid
CID 141458403
12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid
CID 141458409
(4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate
CID 87238700
2-ethylheptane-1,1-diol
CID 54525502
bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate
CID 122459016
5,6-diethyldodecane
CID 90761715
2-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262913
6-ethyldecan-5-yloxy(oxo)phosphanium;nickel
CID 160585258
2-ethyltetradecane-1,1-diol
CID 123855382
3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262303
5-butyl-6-ethyldodecane
CID 529932

Frequently Asked Questions

What is the IUPAC name of 5-ethylundecan-6-yloxy hydrogen carbonate?
The IUPAC name of 5-ethylundecan-6-yloxy hydrogen carbonate (CID 87718198) is 5-ethylundecan-6-yloxy hydrogen carbonate.
What is the SMILES notation for 5-ethylundecan-6-yloxy hydrogen carbonate?
The canonical SMILES for 5-ethylundecan-6-yloxy hydrogen carbonate is CCCCCC(OOC(=O)O)C(CC)CCCC.
What is the InChIKey of 5-ethylundecan-6-yloxy hydrogen carbonate?
The InChIKey is QHKIMKVEJDFVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4/c1-4-7-9-11-13(17-18-14(15)16)12(6-3)10-8-5-2/h12-13H,4-11H2,1-3H3,(H,15,16).
What are the key properties of 5-ethylundecan-6-yloxy hydrogen carbonate?
5-ethylundecan-6-yloxy hydrogen carbonate has a molecular weight of 260.37 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylundecan-6-yloxy hydrogen carbonate is sourced from PubChem (CID 87718198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).