hexyl oxan-2-ylmethyl carbonate

C13H24O4 — CID 67045710

IUPAChexyl oxan-2-ylmethyl carbonate
SMILESCCCCCCOC(=O)OCC1CCCCO1
InChIInChI=1S/C13H24O4/c1-2-3-4-6-10-16-13(14)17-11-12-8-5-7-9-15-12/h12H,2-11H2,1H3
InChIKeyPDDSDBGKROPGLH-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.29
Rot. Bonds7

About hexyl oxan-2-ylmethyl carbonate

hexyl oxan-2-ylmethyl carbonate (PubChem CID 67045710) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is hexyl oxan-2-ylmethyl carbonate.

Molecular Properties

Compound Namehexyl oxan-2-ylmethyl carbonate
PubChem CID67045710
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namehexyl oxan-2-ylmethyl carbonate
SMILESCCCCCCOC(=O)OCC1CCCCO1
InChIInChI=1S/C13H24O4/c1-2-3-4-6-10-16-13(14)17-11-12-8-5-7-9-15-12/h12H,2-11H2,1H3
InChIKeyPDDSDBGKROPGLH-UHFFFAOYSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate
CID 91695857
1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate
CID 91695874
hexyl 2-(oxolan-2-yl)acetate
CID 78876080
2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate
CID 6421095
1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate
CID 6421096
hexyl 3-(oxolan-2-yl)propanoate
CID 78876896
2-(hexylperoxymethyl)oxolane
CID 88781024
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
[5-(butoxycarbonyloxymethyl)oxolan-2-yl] butyl carbonate
CID 90713829

Frequently Asked Questions

What is the IUPAC name of hexyl oxan-2-ylmethyl carbonate?
The IUPAC name of hexyl oxan-2-ylmethyl carbonate (CID 67045710) is hexyl oxan-2-ylmethyl carbonate.
What is the SMILES notation for hexyl oxan-2-ylmethyl carbonate?
The canonical SMILES for hexyl oxan-2-ylmethyl carbonate is CCCCCCOC(=O)OCC1CCCCO1.
What is the InChIKey of hexyl oxan-2-ylmethyl carbonate?
The InChIKey is PDDSDBGKROPGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-2-3-4-6-10-16-13(14)17-11-12-8-5-7-9-15-12/h12H,2-11H2,1H3.
What are the key properties of hexyl oxan-2-ylmethyl carbonate?
hexyl oxan-2-ylmethyl carbonate has a molecular weight of 244.33 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl oxan-2-ylmethyl carbonate is sourced from PubChem (CID 67045710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).