(2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate

C64H120O16 — CID 158255362

IUPAC(2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate
SMILESCCCCCCCC(=O)OC1COC(C(C)C)OC1.CCCCCCCC(=O)OC1COC(CCC)OC1.CCCCCCCCCC(=O)OC1COC(C(C)C)OC1.CCCCCCCCCC(=O)OC1COC(CCC)OC1
InChIInChI=1S/2C17H32O4.2C15H28O4/c1-4-5-6-7-8-9-10-11-16(18)21-15-12-19-17(14(2)3)20-13-15;1-3-5-6-7-8-9-10-12-16(18)21-15-13-19-17(11-4-2)20-14-15;1-4-5-6-7-8-9-14(16)19-13-10-17-15(12(2)3)18-11-13;1-3-5-6-7-8-10-14(16)19-13-11-17-15(9-4-2)18-12-13/h14-15,17H,4-13H2,1-3H3;15,17H,3-14H2,1-2H3;12-13,15H,4-11H2,1-3H3;13,15H,3-12H2,1-2H3
InChIKeyGHFIFFPJGPGBMA-UHFFFAOYSA-N
MW1145.65 g/mol
LogP15.00
Rot. Bonds38

About (2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate

(2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate (PubChem CID 158255362) has the molecular formula C64H120O16 and a molecular weight of 1145.65 g/mol. Its IUPAC name is (2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate.

Molecular Properties

Compound Name(2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate
PubChem CID158255362
Molecular FormulaC64H120O16
Molecular Weight1145.65 g/mol
Exact Mass1144.86
IUPAC Name(2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate
SMILESCCCCCCCC(=O)OC1COC(C(C)C)OC1.CCCCCCCC(=O)OC1COC(CCC)OC1.CCCCCCCCCC(=O)OC1COC(C(C)C)OC1.CCCCCCCCCC(=O)OC1COC(CCC)OC1
InChIInChI=1S/2C17H32O4.2C15H28O4/c1-4-5-6-7-8-9-10-11-16(18)21-15-12-19-17(14(2)3)20-13-15;1-3-5-6-7-8-9-10-12-16(18)21-15-13-19-17(11-4-2)20-14-15;1-4-5-6-7-8-9-14(16)19-13-10-17-15(12(2)3)18-11-13;1-3-5-6-7-8-10-14(16)19-13-11-17-15(9-4-2)18-12-13/h14-15,17H,4-13H2,1-3H3;15,17H,3-14H2,1-2H3;12-13,15H,4-11H2,1-3H3;13,15H,3-12H2,1-2H3
InChIKeyGHFIFFPJGPGBMA-UHFFFAOYSA-N
XLogP15.00
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.65
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate with MolForge

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Launch Full Analysis

Related Compounds

bis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate
CID 160585639
oxetan-3-yl pentanoate
CID 54206985
cyclopropyl decanoate
CID 154321154
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
cyclobutyl pentadecanoate
CID 46229794
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate
CID 161108874
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
[(2-tridecyl-1,3-dioxolan-4-yl)amino] octanoate
CID 175480787
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate?
The IUPAC name of (2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate (CID 158255362) is (2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate.
What is the SMILES notation for (2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate?
The canonical SMILES for (2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate is CCCCCCCC(=O)OC1COC(C(C)C)OC1.CCCCCCCC(=O)OC1COC(CCC)OC1.CCCCCCCCCC(=O)OC1COC(C(C)C)OC1.CCCCCCCCCC(=O)OC1COC(CCC)OC1.
What is the InChIKey of (2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate?
The InChIKey is GHFIFFPJGPGBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H32O4.2C15H28O4/c1-4-5-6-7-8-9-10-11-16(18)21-15-12-19-17(14(2)3)20-13-15;1-3-5-6-7-8-9-10-12-16(18)21-15-13-19-17(11-4-2)20-14-15;1-4-5-6-7-8-9-14(16)19-13-10-17-15(12(2)3)18-11-13;1-3-5-6-7-8-10-14(16)19-13-11-17-15(9-4-2)18-12-13/h14-15,17H,4-13H2,1-3H3;15,17H,3-14H2,1-2H3;12-13,15H,4-11H2,1-3H3;13,15H,3-12H2,1-2H3.
What are the key properties of (2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate?
(2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate has a molecular weight of 1145.65 g/mol, XLogP of 15.00, 38 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate is sourced from PubChem (CID 158255362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).