[2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate

C49H74O12 — CID 145087158

IUPAC[2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate
SMILESCC(C)CCCCCCOC(=O)CCC1(C)OCC(COC(=O)c2ccccc2)O1.CCCCCCCCCCOC(=O)CCC1(C)OCC(COC(=O)c2ccccc2)O1
InChIInChI=1S/C25H38O6.C24H36O6/c1-3-4-5-6-7-8-9-13-18-28-23(26)16-17-25(2)30-20-22(31-25)19-29-24(27)21-14-11-10-12-15-21;1-19(2)11-7-4-5-10-16-27-22(25)14-15-24(3)29-18-21(30-24)17-28-23(26)20-12-8-6-9-13-20/h10-12,14-15,22H,3-9,13,16-20H2,1-2H3;6,8-9,12-13,19,21H,4-5,7,10-11,14-18H2,1-3H3
InChIKeyMBMOOFSCUWDIBQ-UHFFFAOYSA-N
MW855.12 g/mol
LogP10.34
Rot. Bonds28

About [2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate

[2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate (PubChem CID 145087158) has the molecular formula C49H74O12 and a molecular weight of 855.12 g/mol. Its IUPAC name is [2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate
PubChem CID145087158
Molecular FormulaC49H74O12
Molecular Weight855.12 g/mol
Exact Mass854.52
IUPAC Name[2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate
SMILESCC(C)CCCCCCOC(=O)CCC1(C)OCC(COC(=O)c2ccccc2)O1.CCCCCCCCCCOC(=O)CCC1(C)OCC(COC(=O)c2ccccc2)O1
InChIInChI=1S/C25H38O6.C24H36O6/c1-3-4-5-6-7-8-9-13-18-28-23(26)16-17-25(2)30-20-22(31-25)19-29-24(27)21-14-11-10-12-15-21;1-19(2)11-7-4-5-10-16-27-22(25)14-15-24(3)29-18-21(30-24)17-28-23(26)20-12-8-6-9-13-20/h10-12,14-15,22H,3-9,13,16-20H2,1-2H3;6,8-9,12-13,19,21H,4-5,7,10-11,14-18H2,1-3H3
InChIKeyMBMOOFSCUWDIBQ-UHFFFAOYSA-N
XLogP10.34
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.12
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate with MolForge

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Related Compounds

14-methylpentadecyl benzoate
CID 141181298
(2-benzyl-2-methyl-1,3-dioxolan-4-yl)methyl 3-methylbutanoate
CID 90344642
bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate
CID 174922109
7-methyloctyl 4-oxo-4-phenylbutanoate
CID 123479045
5-methyldecyl benzoate
CID 100952637
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate
CID 10834719
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate
CID 10760747
hexyl benzoate
CID 23235
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
pentyl benzoate;2-propyloxirane
CID 174770371

Frequently Asked Questions

What is the IUPAC name of [2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate?
The IUPAC name of [2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate (CID 145087158) is [2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate.
What is the SMILES notation for [2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate?
The canonical SMILES for [2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate is CC(C)CCCCCCOC(=O)CCC1(C)OCC(COC(=O)c2ccccc2)O1.CCCCCCCCCCOC(=O)CCC1(C)OCC(COC(=O)c2ccccc2)O1.
What is the InChIKey of [2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate?
The InChIKey is MBMOOFSCUWDIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6.C24H36O6/c1-3-4-5-6-7-8-9-13-18-28-23(26)16-17-25(2)30-20-22(31-25)19-29-24(27)21-14-11-10-12-15-21;1-19(2)11-7-4-5-10-16-27-22(25)14-15-24(3)29-18-21(30-24)17-28-23(26)20-12-8-6-9-13-20/h10-12,14-15,22H,3-9,13,16-20H2,1-2H3;6,8-9,12-13,19,21H,4-5,7,10-11,14-18H2,1-3H3.
What are the key properties of [2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate?
[2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate has a molecular weight of 855.12 g/mol, XLogP of 10.34, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-decoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl benzoate;[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl benzoate is sourced from PubChem (CID 145087158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).