3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane

C33H66O6 — CID 10745423

IUPAC3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane
SMILESCCCCCC1(CCCCC)OOC(CCCCC)(CCCCC)OOC(CCCCC)(CCCCC)OO1
InChIInChI=1S/C33H66O6/c1-7-13-19-25-31(26-20-14-8-2)34-36-32(27-21-15-9-3,28-22-16-10-4)38-39-33(37-35-31,29-23-17-11-5)30-24-18-12-6/h7-30H2,1-6H3
InChIKeyKVRDZJJJBRZDIQ-UHFFFAOYSA-N
MW558.89 g/mol
LogP11.42
Rot. Bonds24

About 3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane

3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane (PubChem CID 10745423) has the molecular formula C33H66O6 and a molecular weight of 558.89 g/mol. Its IUPAC name is 3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane.

Molecular Properties

Compound Name3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane
PubChem CID10745423
Molecular FormulaC33H66O6
Molecular Weight558.89 g/mol
Exact Mass558.49
IUPAC Name3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane
SMILESCCCCCC1(CCCCC)OOC(CCCCC)(CCCCC)OOC(CCCCC)(CCCCC)OO1
InChIInChI=1S/C33H66O6/c1-7-13-19-25-31(26-20-14-8-2)34-36-32(27-21-15-9-3,28-22-16-10-4)38-39-33(37-35-31,29-23-17-11-5)30-24-18-12-6/h7-30H2,1-6H3
InChIKeyKVRDZJJJBRZDIQ-UHFFFAOYSA-N
XLogP11.42
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.89
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane with MolForge

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Related Compounds

3-ethyl-3-octyldioxirane
CID 89239410
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-heptyl-2-octyl-1,3-dioxole
CID 141318565
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
2-dodecyl-2-heptyl-1,3-dioxane
CID 89440122
2-dodecyl-2-ethyl-1,3-dioxolane
CID 89440432
3,3-dibutyl-1,2,4,5,7-tetraoxathiocane
CID 154699276
ethane;2-heptyl-2-propyl-1,3-dioxolane
CID 144819660
heptane;platinum
CID 160745252
2-heptyl-2-propyl-1,3-dioxane
CID 89440265
(3-heptadecyldioxiran-3-yl)oxysilane
CID 173121350
3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane
CID 123140797

Frequently Asked Questions

What is the IUPAC name of 3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane?
The IUPAC name of 3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane (CID 10745423) is 3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane.
What is the SMILES notation for 3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane?
The canonical SMILES for 3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane is CCCCCC1(CCCCC)OOC(CCCCC)(CCCCC)OOC(CCCCC)(CCCCC)OO1.
What is the InChIKey of 3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane?
The InChIKey is KVRDZJJJBRZDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O6/c1-7-13-19-25-31(26-20-14-8-2)34-36-32(27-21-15-9-3,28-22-16-10-4)38-39-33(37-35-31,29-23-17-11-5)30-24-18-12-6/h7-30H2,1-6H3.
What are the key properties of 3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane?
3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane has a molecular weight of 558.89 g/mol, XLogP of 11.42, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane is sourced from PubChem (CID 10745423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).