hexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate

C26H44O6 — CID 21284037

IUPAChexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate
SMILESCCCCCCOC(=O)C(C)CC1CC(=O)C(CC(C)C(=O)OCCCCCC)CC1=O
InChIInChI=1S/C26H44O6/c1-5-7-9-11-13-31-25(29)19(3)15-21-17-24(28)22(18-23(21)27)16-20(4)26(30)32-14-12-10-8-6-2/h19-22H,5-18H2,1-4H3
InChIKeyJNMRFGKOQQUJCQ-UHFFFAOYSA-N
MW452.63 g/mol
LogP5.45
Rot. Bonds16

About hexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate

hexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate (PubChem CID 21284037) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is hexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate.

Molecular Properties

Compound Namehexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate
PubChem CID21284037
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Namehexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate
SMILESCCCCCCOC(=O)C(C)CC1CC(=O)C(CC(C)C(=O)OCCCCCC)CC1=O
InChIInChI=1S/C26H44O6/c1-5-7-9-11-13-31-25(29)19(3)15-21-17-24(28)22(18-23(21)27)16-20(4)26(30)32-14-12-10-8-6-2/h19-22H,5-18H2,1-4H3
InChIKeyJNMRFGKOQQUJCQ-UHFFFAOYSA-N
XLogP5.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 55.45
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

hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
nonyl 2-methylpent-4-enoate
CID 91695095
octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate
CID 162928818
butyl 2-methyloctanoate
CID 54180722
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
CID 91132998
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
6-(4-hexylphenoxy)hexyl 2-methylbutanoate
CID 59705797

Frequently Asked Questions

What is the IUPAC name of hexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate?
The IUPAC name of hexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate (CID 21284037) is hexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate.
What is the SMILES notation for hexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate?
The canonical SMILES for hexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate is CCCCCCOC(=O)C(C)CC1CC(=O)C(CC(C)C(=O)OCCCCCC)CC1=O.
What is the InChIKey of hexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate?
The InChIKey is JNMRFGKOQQUJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O6/c1-5-7-9-11-13-31-25(29)19(3)15-21-17-24(28)22(18-23(21)27)16-20(4)26(30)32-14-12-10-8-6-2/h19-22H,5-18H2,1-4H3.
What are the key properties of hexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate?
hexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate has a molecular weight of 452.63 g/mol, XLogP of 5.45, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate is sourced from PubChem (CID 21284037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).