1,4-dioxan-2-yl octanoate

C12H22O4 — CID 122377398

IUPAC1,4-dioxan-2-yl octanoate
SMILESCCCCCCCC(=O)OC1COCCO1
InChIInChI=1S/C12H22O4/c1-2-3-4-5-6-7-11(13)16-12-10-14-8-9-15-12/h12H,2-10H2,1H3
InChIKeyCRHXRWAVYFNBGW-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.26
Rot. Bonds7

About 1,4-dioxan-2-yl octanoate

1,4-dioxan-2-yl octanoate (PubChem CID 122377398) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 1,4-dioxan-2-yl octanoate.

Molecular Properties

Compound Name1,4-dioxan-2-yl octanoate
PubChem CID122377398
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name1,4-dioxan-2-yl octanoate
SMILESCCCCCCCC(=O)OC1COCCO1
InChIInChI=1S/C12H22O4/c1-2-3-4-5-6-7-11(13)16-12-10-14-8-9-15-12/h12H,2-10H2,1H3
InChIKeyCRHXRWAVYFNBGW-UHFFFAOYSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl octanoate?
The IUPAC name of 1,4-dioxan-2-yl octanoate (CID 122377398) is 1,4-dioxan-2-yl octanoate.
What is the SMILES notation for 1,4-dioxan-2-yl octanoate?
The canonical SMILES for 1,4-dioxan-2-yl octanoate is CCCCCCCC(=O)OC1COCCO1.
What is the InChIKey of 1,4-dioxan-2-yl octanoate?
The InChIKey is CRHXRWAVYFNBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-2-3-4-5-6-7-11(13)16-12-10-14-8-9-15-12/h12H,2-10H2,1H3.
What are the key properties of 1,4-dioxan-2-yl octanoate?
1,4-dioxan-2-yl octanoate has a molecular weight of 230.30 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl octanoate is sourced from PubChem (CID 122377398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).