[5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate

C26H48O7 — CID 23404585

IUPAC[5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate
SMILESCCCCCC1OC(CC(O)CC(C)OC(C)=O)CC(CC2CC(CC)OC(CCC)O2)O1
InChIInChI=1S/C26H48O7/c1-6-9-10-12-26-31-22(14-20(28)13-18(4)29-19(5)27)16-24(33-26)17-23-15-21(8-3)30-25(32-23)11-7-2/h18,20-26,28H,6-17H2,1-5H3
InChIKeyDDVQEUQRZUQRRJ-UHFFFAOYSA-N
MW472.66 g/mol
LogP5.26
Rot. Bonds14

About [5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate

[5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate (PubChem CID 23404585) has the molecular formula C26H48O7 and a molecular weight of 472.66 g/mol. Its IUPAC name is [5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate.

Molecular Properties

Compound Name[5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate
PubChem CID23404585
Molecular FormulaC26H48O7
Molecular Weight472.66 g/mol
Exact Mass472.34
IUPAC Name[5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate
SMILESCCCCCC1OC(CC(O)CC(C)OC(C)=O)CC(CC2CC(CC)OC(CCC)O2)O1
InChIInChI=1S/C26H48O7/c1-6-9-10-12-26-31-22(14-20(28)13-18(4)29-19(5)27)16-24(33-26)17-23-15-21(8-3)30-25(32-23)11-7-2/h18,20-26,28H,6-17H2,1-5H3
InChIKeyDDVQEUQRZUQRRJ-UHFFFAOYSA-N
XLogP5.26
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate
CID 20683523
[5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate;methane
CID 158241686
4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane
CID 160642242
[5-[6-[(6-ethyl-2-methyl-1,3-dioxan-4-yl)methyl]-2-propyl-1,3-dioxan-4-yl]-4-hydroxy-1-[6-methyl-2-(4-methylphenyl)-1,3-dioxan-4-yl]pentan-2-yl] acetate
CID 20584100
5-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-4-(1-hydroxyethoxy)pentan-2-ol
CID 159182178
butan-2-ol;5-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-4-(1-hydroxyethoxy)pentan-2-ol
CID 159182177
4-hydroxyoctan-2-yl acetate
CID 21337080
pentacosan-2-yl acetate
CID 173416941
butan-2-ol;butan-2-yl acetate;4-ethyl-2,6-dimethyl-1,3-dioxane
CID 160815637
4,6-dihydroxyheptan-2-yl acetate
CID 118653103
hexan-2-yl acetate;methane
CID 159910641
4-acetyloxyoctan-2-yl 2-(oxiran-2-yl)acetate
CID 163433523

Frequently Asked Questions

What is the IUPAC name of [5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate?
The IUPAC name of [5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate (CID 23404585) is [5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate.
What is the SMILES notation for [5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate?
The canonical SMILES for [5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate is CCCCCC1OC(CC(O)CC(C)OC(C)=O)CC(CC2CC(CC)OC(CCC)O2)O1.
What is the InChIKey of [5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate?
The InChIKey is DDVQEUQRZUQRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O7/c1-6-9-10-12-26-31-22(14-20(28)13-18(4)29-19(5)27)16-24(33-26)17-23-15-21(8-3)30-25(32-23)11-7-2/h18,20-26,28H,6-17H2,1-5H3.
What are the key properties of [5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate?
[5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate has a molecular weight of 472.66 g/mol, XLogP of 5.26, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate is sourced from PubChem (CID 23404585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).