1,4-dioxan-2-yl hexanoate

C10H18O4 — CID 122391586

IUPAC1,4-dioxan-2-yl hexanoate
SMILESCCCCCC(=O)OC1COCCO1
InChIInChI=1S/C10H18O4/c1-2-3-4-5-9(11)14-10-8-12-6-7-13-10/h10H,2-8H2,1H3
InChIKeyXQOMTJWCSWHQAP-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.48
Rot. Bonds5

About 1,4-dioxan-2-yl hexanoate

1,4-dioxan-2-yl hexanoate (PubChem CID 122391586) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1,4-dioxan-2-yl hexanoate.

Molecular Properties

Compound Name1,4-dioxan-2-yl hexanoate
PubChem CID122391586
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name1,4-dioxan-2-yl hexanoate
SMILESCCCCCC(=O)OC1COCCO1
InChIInChI=1S/C10H18O4/c1-2-3-4-5-9(11)14-10-8-12-6-7-13-10/h10H,2-8H2,1H3
InChIKeyXQOMTJWCSWHQAP-UHFFFAOYSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.48
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

Ethyl 6-(2-tetrahydropyranyloxy)hexanoate
CID 357800
Methyl 6,6-dimethoxyhexanoate
CID 11041551
Ethyl 5-(1,3-dioxolan-2-yl)pentanoate
CID 12956803
[2-(2-Ethoxyethoxy)-1-hydroxyethyl] hexanoate
CID 129651313
Ethane-diol dicaproate
CID 129727757
Propanediol dicaproate
CID 129727771
Hexanediol dibutyrate
CID 129728451
Dibutoxyethoxy ethyl adipate
CID 129829570
Triethylene glycol hexoate
CID 140340495
Methyl 5-[4,6-bis(5-methoxy-5-oxopentyl)-1,3,5-trioxan-2-yl]pentanoate
CID 101114944
1,3-Dioxolane-2-pentanoic acid, methyl ester
CID 11298406
Ethyl 6-(1,3-dioxolan-2-yl)hexanoate
CID 12956804

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl hexanoate?
The IUPAC name of 1,4-dioxan-2-yl hexanoate (CID 122391586) is 1,4-dioxan-2-yl hexanoate.
What is the SMILES notation for 1,4-dioxan-2-yl hexanoate?
The canonical SMILES for 1,4-dioxan-2-yl hexanoate is CCCCCC(=O)OC1COCCO1.
What is the InChIKey of 1,4-dioxan-2-yl hexanoate?
The InChIKey is XQOMTJWCSWHQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-2-3-4-5-9(11)14-10-8-12-6-7-13-10/h10H,2-8H2,1H3.
What are the key properties of 1,4-dioxan-2-yl hexanoate?
1,4-dioxan-2-yl hexanoate has a molecular weight of 202.25 g/mol, XLogP of 1.48, 5 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 hexanoate is sourced from PubChem (CID 122391586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).