undecan-2-yl oxane-4-carboxylate

C17H32O3 — CID 177226416

IUPACundecan-2-yl oxane-4-carboxylate
SMILESCCCCCCCCCC(C)OC(=O)C1CCOCC1
InChIInChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-15(2)20-17(18)16-11-13-19-14-12-16/h15-16H,3-14H2,1-2H3
InChIKeyCDBPXHFUNDJCLT-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.49
Rot. Bonds10

About undecan-2-yl oxane-4-carboxylate

undecan-2-yl oxane-4-carboxylate (PubChem CID 177226416) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is undecan-2-yl oxane-4-carboxylate.

Molecular Properties

Compound Nameundecan-2-yl oxane-4-carboxylate
PubChem CID177226416
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Nameundecan-2-yl oxane-4-carboxylate
SMILESCCCCCCCCCC(C)OC(=O)C1CCOCC1
InChIInChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-15(2)20-17(18)16-11-13-19-14-12-16/h15-16H,3-14H2,1-2H3
InChIKeyCDBPXHFUNDJCLT-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonan-2-yl 1-methylpiperidine-4-carboxylate
CID 174941700
[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18604859
CID 158946872
CID 158946872
dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
CID 69473549
tridecan-3-yl cyclopropanecarboxylate
CID 549494
tetradecan-3-yl cyclopropanecarboxylate
CID 549496
[(2S)-octan-2-yl] prop-2-ynoate
CID 101121268
(3R)-N-[(2R)-heptan-2-yl]oxolane-3-carboxamide
CID 95271153
nonan-2-yl 5-oxopyrrolidine-2-carboxylate
CID 19939356
4-(2-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262865
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493

Frequently Asked Questions

What is the IUPAC name of undecan-2-yl oxane-4-carboxylate?
The IUPAC name of undecan-2-yl oxane-4-carboxylate (CID 177226416) is undecan-2-yl oxane-4-carboxylate.
What is the SMILES notation for undecan-2-yl oxane-4-carboxylate?
The canonical SMILES for undecan-2-yl oxane-4-carboxylate is CCCCCCCCCC(C)OC(=O)C1CCOCC1.
What is the InChIKey of undecan-2-yl oxane-4-carboxylate?
The InChIKey is CDBPXHFUNDJCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-15(2)20-17(18)16-11-13-19-14-12-16/h15-16H,3-14H2,1-2H3.
What are the key properties of undecan-2-yl oxane-4-carboxylate?
undecan-2-yl oxane-4-carboxylate has a molecular weight of 284.44 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-2-yl oxane-4-carboxylate is sourced from PubChem (CID 177226416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).