ethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate

C18H34O4 — CID 23239475

IUPACethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate
SMILESCCCCCCC[C@H]1O[C@@H](C)O[C@@H](CC(=O)OCC)C1(C)C
InChIInChI=1S/C18H34O4/c1-6-8-9-10-11-12-15-18(4,5)16(22-14(3)21-15)13-17(19)20-7-2/h14-16H,6-13H2,1-5H3/t14-,15-,16+/m1/s1
InChIKeyYWYYHEHDSUOARL-OAGGEKHMSA-N
MW314.47 g/mol
LogP4.46
Rot. Bonds9

About ethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate

ethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 23239475) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is ethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate
PubChem CID23239475
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Nameethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate
SMILESCCCCCCC[C@H]1O[C@@H](C)O[C@@H](CC(=O)OCC)C1(C)C
InChIInChI=1S/C18H34O4/c1-6-8-9-10-11-12-15-18(4,5)16(22-14(3)21-15)13-17(19)20-7-2/h14-16H,6-13H2,1-5H3/t14-,15-,16+/m1/s1
InChIKeyYWYYHEHDSUOARL-OAGGEKHMSA-N
XLogP4.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

[(4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl] acetate
CID 11624354
(3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one
CID 45358518
2-Nonyl-5,5-bis-(carboxyethyl)-1,3-dioxane
CID 129854696
methyl 2-[(4S,6R)-2,2-dimethyl-6-tridecyl-1,3-dioxan-4-yl]acetate
CID 11474186
(2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal
CID 16732978
[(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate
CID 46703151
7-Methoxy-13-methoxymethoxy-9-methyl-5-propyl-4,15-dioxa-bicyclo[9.3.1]pentadecan-3-one
CID 46844368
2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid
CID 46844792
[6-(6-Hydroxy-4-methoxy-2-methyl-nonyl)-4-methoxymethoxy-tetrahydro-pyran-2-yl]-acetic acid
CID 46844934
methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate
CID 102254197
(2s,4As,18as)-2,3,3-trimethoxyhexadecahydro-pyrano[2,3-c]oxacyclohexadecine-5,16-dione
CID 129758447
3,5-Ethylidenedioxy-2,4-dimethylheptanoic acid
CID 129810050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate (CID 23239475) is ethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate is CCCCCCC[C@H]1O[C@@H](C)O[C@@H](CC(=O)OCC)C1(C)C.
What is the InChIKey of ethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is YWYYHEHDSUOARL-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H34O4/c1-6-8-9-10-11-12-15-18(4,5)16(22-14(3)21-15)13-17(19)20-7-2/h14-16H,6-13H2,1-5H3/t14-,15-,16+/m1/s1.
What are the key properties of ethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate?
ethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 314.47 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4S,6R)-6-heptyl-2,5,5-trimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 23239475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).