(2-oxooxan-3-yl) hexanoate

C11H18O4 — CID 154966078

IUPAC(2-oxooxan-3-yl) hexanoate
SMILESCCCCCC(=O)OC1CCCOC1=O
InChIInChI=1S/C11H18O4/c1-2-3-4-7-10(12)15-9-6-5-8-14-11(9)13/h9H,2-8H2,1H3
InChIKeyYXZXSQOFYKLYNI-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.82
Rot. Bonds5

About (2-oxooxan-3-yl) hexanoate

(2-oxooxan-3-yl) hexanoate (PubChem CID 154966078) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2-oxooxan-3-yl) hexanoate.

Molecular Properties

Compound Name(2-oxooxan-3-yl) hexanoate
PubChem CID154966078
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(2-oxooxan-3-yl) hexanoate
SMILESCCCCCC(=O)OC1CCCOC1=O
InChIInChI=1S/C11H18O4/c1-2-3-4-7-10(12)15-9-6-5-8-14-11(9)13/h9H,2-8H2,1H3
InChIKeyYXZXSQOFYKLYNI-UHFFFAOYSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.82
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

cyclobutyl pentadecanoate
CID 46229794
(1-hydroxy-2,5-dioxopyrrolidin-3-yl) hexadecanoate
CID 70110092
cyclopropyl decanoate
CID 154321154
(2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 59502978
oxan-2-yl octanoate
CID 23405562
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
(5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate
CID 152713052
methyl (2-oxo-oxacyclohexadec-3-yl) carbonate
CID 139610370
[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl] 2-methylprop-2-enoate
CID 20643847
(3R)-3-octoxyoxolan-2-one
CID 67237543
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate
CID 20776580

Frequently Asked Questions

What is the IUPAC name of (2-oxooxan-3-yl) hexanoate?
The IUPAC name of (2-oxooxan-3-yl) hexanoate (CID 154966078) is (2-oxooxan-3-yl) hexanoate.
What is the SMILES notation for (2-oxooxan-3-yl) hexanoate?
The canonical SMILES for (2-oxooxan-3-yl) hexanoate is CCCCCC(=O)OC1CCCOC1=O.
What is the InChIKey of (2-oxooxan-3-yl) hexanoate?
The InChIKey is YXZXSQOFYKLYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-2-3-4-7-10(12)15-9-6-5-8-14-11(9)13/h9H,2-8H2,1H3.
What are the key properties of (2-oxooxan-3-yl) hexanoate?
(2-oxooxan-3-yl) hexanoate has a molecular weight of 214.26 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxan-3-yl) hexanoate is sourced from PubChem (CID 154966078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).