[2-(4-butan-2-ylphenoxy)-4,5-dimethyloxan-3-yl] acetate

C19H28O4 — CID 167677214

IUPAC[2-(4-butan-2-ylphenoxy)-4,5-dimethyloxan-3-yl] acetate
SMILESCCC(C)c1ccc(OC2OCC(C)C(C)C2OC(C)=O)cc1
InChIInChI=1S/C19H28O4/c1-6-12(2)16-7-9-17(10-8-16)23-19-18(22-15(5)20)14(4)13(3)11-21-19/h7-10,12-14,18-19H,6,11H2,1-5H3
InChIKeyHMWYMKSRUIQSTH-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.14
Rot. Bonds5

About [2-(4-butan-2-ylphenoxy)-4,5-dimethyloxan-3-yl] acetate

[2-(4-butan-2-ylphenoxy)-4,5-dimethyloxan-3-yl] acetate (PubChem CID 167677214) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [2-(4-butan-2-ylphenoxy)-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[2-(4-butan-2-ylphenoxy)-4,5-dimethyloxan-3-yl] acetate
PubChem CID167677214
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[2-(4-butan-2-ylphenoxy)-4,5-dimethyloxan-3-yl] acetate
SMILESCCC(C)c1ccc(OC2OCC(C)C(C)C2OC(C)=O)cc1
InChIInChI=1S/C19H28O4/c1-6-12(2)16-7-9-17(10-8-16)23-19-18(22-15(5)20)14(4)13(3)11-21-19/h7-10,12-14,18-19H,6,11H2,1-5H3
InChIKeyHMWYMKSRUIQSTH-UHFFFAOYSA-N
XLogP4.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate
CID 162030037
[3-acetyloxy-5-[3-acetyloxy-5-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxy-4-methyloxan-2-yl]oxy-4-methyloxan-2-yl] 2,2-dimethylbutanoate;butan-2-ylbenzene;2,2-dimethylbutanoic acid;methyl 2,2-dimethylbutanoate
CID 159301108
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
[(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate
CID 90125704
[(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate
CID 11101630
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
N-[(2S,3R,4R,5S,6R)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7082695
N-[(2R,3R,4R,5S,6R)-2-[4-[(2S)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163060168
N-[(2R,3S,4R,5S,6S)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 1082705
1-butan-2-yl-4-(cyclopropylmethoxymethoxy)benzene
CID 107669089
3-(4-butan-2-ylphenoxy)-2-methylpropanamide
CID 107669112
ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate
CID 142103191

Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylphenoxy)-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [2-(4-butan-2-ylphenoxy)-4,5-dimethyloxan-3-yl] acetate (CID 167677214) is [2-(4-butan-2-ylphenoxy)-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [2-(4-butan-2-ylphenoxy)-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [2-(4-butan-2-ylphenoxy)-4,5-dimethyloxan-3-yl] acetate is CCC(C)c1ccc(OC2OCC(C)C(C)C2OC(C)=O)cc1.
What is the InChIKey of [2-(4-butan-2-ylphenoxy)-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is HMWYMKSRUIQSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-6-12(2)16-7-9-17(10-8-16)23-19-18(22-15(5)20)14(4)13(3)11-21-19/h7-10,12-14,18-19H,6,11H2,1-5H3.
What are the key properties of [2-(4-butan-2-ylphenoxy)-4,5-dimethyloxan-3-yl] acetate?
[2-(4-butan-2-ylphenoxy)-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 320.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylphenoxy)-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 167677214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).