(1-butoxy-1-oxopropan-2-yl) tetradecanoate

C21H40O4 — CID 91553783

IUPAC(1-butoxy-1-oxopropan-2-yl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)C(=O)OCCCC
InChIInChI=1S/C21H40O4/c1-4-6-8-9-10-11-12-13-14-15-16-17-20(22)25-19(3)21(23)24-18-7-5-2/h19H,4-18H2,1-3H3
InChIKeyLOSVAOKOGAIZIF-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.96
Rot. Bonds17

About (1-butoxy-1-oxopropan-2-yl) tetradecanoate

(1-butoxy-1-oxopropan-2-yl) tetradecanoate (PubChem CID 91553783) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is (1-butoxy-1-oxopropan-2-yl) tetradecanoate.

Molecular Properties

Compound Name(1-butoxy-1-oxopropan-2-yl) tetradecanoate
PubChem CID91553783
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name(1-butoxy-1-oxopropan-2-yl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)C(=O)OCCCC
InChIInChI=1S/C21H40O4/c1-4-6-8-9-10-11-12-13-14-15-16-17-20(22)25-19(3)21(23)24-18-7-5-2/h19H,4-18H2,1-3H3
InChIKeyLOSVAOKOGAIZIF-UHFFFAOYSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.96
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

[1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide
CID 138401878
2-(2-tetradecanoyloxypropanoyloxy)propanoic acid
CID 54489487
[1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate
CID 54208603
butyl 2-(2-cyanoacetyl)oxypropanoate
CID 23325215
(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate
CID 174959223
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl dodecanoate;stannane
CID 173127459
butyl pentacosanoate
CID 54548273
bis-(1-Carboxyethyl stearate)magnesium
CID 118856435
CID 172683559
CID 172683559

Frequently Asked Questions

What is the IUPAC name of (1-butoxy-1-oxopropan-2-yl) tetradecanoate?
The IUPAC name of (1-butoxy-1-oxopropan-2-yl) tetradecanoate (CID 91553783) is (1-butoxy-1-oxopropan-2-yl) tetradecanoate.
What is the SMILES notation for (1-butoxy-1-oxopropan-2-yl) tetradecanoate?
The canonical SMILES for (1-butoxy-1-oxopropan-2-yl) tetradecanoate is CCCCCCCCCCCCCC(=O)OC(C)C(=O)OCCCC.
What is the InChIKey of (1-butoxy-1-oxopropan-2-yl) tetradecanoate?
The InChIKey is LOSVAOKOGAIZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-4-6-8-9-10-11-12-13-14-15-16-17-20(22)25-19(3)21(23)24-18-7-5-2/h19H,4-18H2,1-3H3.
What are the key properties of (1-butoxy-1-oxopropan-2-yl) tetradecanoate?
(1-butoxy-1-oxopropan-2-yl) tetradecanoate has a molecular weight of 356.55 g/mol, XLogP of 5.96, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butoxy-1-oxopropan-2-yl) tetradecanoate is sourced from PubChem (CID 91553783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).