(5-ethyl-1,3-dioxan-5-yl)methyl pentanoate

C12H22O4 — CID 130343670

IUPAC(5-ethyl-1,3-dioxan-5-yl)methyl pentanoate
SMILESCCCCC(=O)OCC1(CC)COCOC1
InChIInChI=1S/C12H22O4/c1-3-5-6-11(13)16-9-12(4-2)7-14-10-15-8-12/h3-10H2,1-2H3
InChIKeyKFYVCGAXUBGFIO-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.12
Rot. Bonds6

About (5-ethyl-1,3-dioxan-5-yl)methyl pentanoate

(5-ethyl-1,3-dioxan-5-yl)methyl pentanoate (PubChem CID 130343670) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (5-ethyl-1,3-dioxan-5-yl)methyl pentanoate.

Molecular Properties

Compound Name(5-ethyl-1,3-dioxan-5-yl)methyl pentanoate
PubChem CID130343670
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(5-ethyl-1,3-dioxan-5-yl)methyl pentanoate
SMILESCCCCC(=O)OCC1(CC)COCOC1
InChIInChI=1S/C12H22O4/c1-3-5-6-11(13)16-9-12(4-2)7-14-10-15-8-12/h3-10H2,1-2H3
InChIKeyKFYVCGAXUBGFIO-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-ethyl-1,3-dioxan-5-yl)methyl pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-propyl pentanedioate
CID 91708313
1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
CID 91708141
1-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91701197
1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate
CID 91733742
[1-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298139
4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738484
(3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 23590122
(3-ethyloxetan-3-yl)methyl N-butylcarbamate
CID 20682757
(3-ethyloxetan-3-yl)methyl acetate;(3-ethyloxetan-3-yl)methyl butanoate;(3-ethyloxetan-3-yl)methyl heptanoate;(3-ethyloxetan-3-yl)methyl hexanoate;(3-ethyloxetan-3-yl)methyl octanoate;(3-ethyloxetan-3-yl)methyl pentanoate;(3-ethyloxetan-3-yl)methyl propanoate;(3-methyloxetan-3-yl)methyl 2-methoxyacetate
CID 161256870
(3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate
CID 155170717
[5-(carbamoyloxymethyl)-1,3-dioxan-5-yl]methyl carbamate
CID 110174574
2-[4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobutanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061660

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,3-dioxan-5-yl)methyl pentanoate?
The IUPAC name of (5-ethyl-1,3-dioxan-5-yl)methyl pentanoate (CID 130343670) is (5-ethyl-1,3-dioxan-5-yl)methyl pentanoate.
What is the SMILES notation for (5-ethyl-1,3-dioxan-5-yl)methyl pentanoate?
The canonical SMILES for (5-ethyl-1,3-dioxan-5-yl)methyl pentanoate is CCCCC(=O)OCC1(CC)COCOC1.
What is the InChIKey of (5-ethyl-1,3-dioxan-5-yl)methyl pentanoate?
The InChIKey is KFYVCGAXUBGFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-5-6-11(13)16-9-12(4-2)7-14-10-15-8-12/h3-10H2,1-2H3.
What are the key properties of (5-ethyl-1,3-dioxan-5-yl)methyl pentanoate?
(5-ethyl-1,3-dioxan-5-yl)methyl pentanoate has a molecular weight of 230.30 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,3-dioxan-5-yl)methyl pentanoate is sourced from PubChem (CID 130343670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).