[2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate

C30H50O6 — CID 20778488

IUPAC[2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate
SMILESCCCCCCOC(=O)CC(C)(C)c1cc(OC)c(C(C)(C)COC(=O)CCCCCC)cc1OC
InChIInChI=1S/C30H50O6/c1-9-11-13-15-17-27(31)36-22-30(5,6)24-20-25(33-7)23(19-26(24)34-8)29(3,4)21-28(32)35-18-16-14-12-10-2/h19-20H,9-18,21-22H2,1-8H3
InChIKeyGTKZDRZGHVVHGF-UHFFFAOYSA-N
MW506.72 g/mol
LogP7.29
Rot. Bonds18

About [2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate

[2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate (PubChem CID 20778488) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is [2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate.

Molecular Properties

Compound Name[2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate
PubChem CID20778488
Molecular FormulaC30H50O6
Molecular Weight506.72 g/mol
Exact Mass506.36
IUPAC Name[2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate
SMILESCCCCCCOC(=O)CC(C)(C)c1cc(OC)c(C(C)(C)COC(=O)CCCCCC)cc1OC
InChIInChI=1S/C30H50O6/c1-9-11-13-15-17-27(31)36-22-30(5,6)24-20-25(33-7)23(19-26(24)34-8)29(3,4)21-28(32)35-18-16-14-12-10-2/h19-20H,9-18,21-22H2,1-8H3
InChIKeyGTKZDRZGHVVHGF-UHFFFAOYSA-N
XLogP7.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782
CID 160801900
CID 160801900
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245
dihexyl octanedioate
CID 524365
6-O-hexadecyl 1-O-octyl hexanedioate
CID 19751184
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate?
The IUPAC name of [2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate (CID 20778488) is [2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate.
What is the SMILES notation for [2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate?
The canonical SMILES for [2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate is CCCCCCOC(=O)CC(C)(C)c1cc(OC)c(C(C)(C)COC(=O)CCCCCC)cc1OC.
What is the InChIKey of [2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate?
The InChIKey is GTKZDRZGHVVHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O6/c1-9-11-13-15-17-27(31)36-22-30(5,6)24-20-25(33-7)23(19-26(24)34-8)29(3,4)21-28(32)35-18-16-14-12-10-2/h19-20H,9-18,21-22H2,1-8H3.
What are the key properties of [2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate?
[2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate has a molecular weight of 506.72 g/mol, XLogP of 7.29, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-hexoxy-2-methyl-4-oxobutan-2-yl)-2,5-dimethoxyphenyl]-2-methylpropyl] heptanoate is sourced from PubChem (CID 20778488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).