6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate

C12H20O6 — CID 141453634

IUPAC6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate
SMILESCCOC(=O)CCCCC(=O)OC1COCOC1
InChIInChI=1S/C12H20O6/c1-2-17-11(13)5-3-4-6-12(14)18-10-7-15-9-16-8-10/h10H,2-9H2,1H3
InChIKeyVLLVWWOXYJXMGM-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.03
Rot. Bonds7

About 6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate

6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate (PubChem CID 141453634) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate.

Molecular Properties

Compound Name6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate
PubChem CID141453634
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate
SMILESCCOC(=O)CCCCC(=O)OC1COCOC1
InChIInChI=1S/C12H20O6/c1-2-17-11(13)5-3-4-6-12(14)18-10-7-15-9-16-8-10/h10H,2-9H2,1H3
InChIKeyVLLVWWOXYJXMGM-UHFFFAOYSA-N
XLogP1.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate
CID 141453669
5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate
CID 141453639
oxetan-3-yl pentanoate
CID 54206985
diethyl icosanedioate
CID 5058538
oxetan-3-yl 7-aminoheptanoate
CID 102606717
diethyl hexanedioate
CID 160747628
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 5-(1,3,5-dioxazinan-5-yl)pentanoate
CID 11820653
1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate
CID 141453632
5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate
CID 91718107
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of 6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate?
The IUPAC name of 6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate (CID 141453634) is 6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate.
What is the SMILES notation for 6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate?
The canonical SMILES for 6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate is CCOC(=O)CCCCC(=O)OC1COCOC1.
What is the InChIKey of 6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate?
The InChIKey is VLLVWWOXYJXMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-2-17-11(13)5-3-4-6-12(14)18-10-7-15-9-16-8-10/h10H,2-9H2,1H3.
What are the key properties of 6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate?
6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate has a molecular weight of 260.29 g/mol, XLogP of 1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate is sourced from PubChem (CID 141453634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).