bis(3-pentyloctyl) 6-oxohexadecanedioate

C42H80O5 — CID 168798921

IUPACbis(3-pentyloctyl) 6-oxohexadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(=O)CCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C42H80O5/c1-5-9-18-26-38(27-19-10-6-2)34-36-46-41(44)32-23-17-15-13-14-16-22-30-40(43)31-24-25-33-42(45)47-37-35-39(28-20-11-7-3)29-21-12-8-4/h38-39H,5-37H2,1-4H3
InChIKeyAAZSALDDSZITHU-UHFFFAOYSA-N
MW665.10 g/mol
LogP13.05
Rot. Bonds37

About bis(3-pentyloctyl) 6-oxohexadecanedioate

bis(3-pentyloctyl) 6-oxohexadecanedioate (PubChem CID 168798921) has the molecular formula C42H80O5 and a molecular weight of 665.10 g/mol. Its IUPAC name is bis(3-pentyloctyl) 6-oxohexadecanedioate.

Molecular Properties

Compound Namebis(3-pentyloctyl) 6-oxohexadecanedioate
PubChem CID168798921
Molecular FormulaC42H80O5
Molecular Weight665.10 g/mol
Exact Mass664.60
IUPAC Namebis(3-pentyloctyl) 6-oxohexadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(=O)CCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C42H80O5/c1-5-9-18-26-38(27-19-10-6-2)34-36-46-41(44)32-23-17-15-13-14-16-22-30-40(43)31-24-25-33-42(45)47-37-35-39(28-20-11-7-3)29-21-12-8-4/h38-39H,5-37H2,1-4H3
InChIKeyAAZSALDDSZITHU-UHFFFAOYSA-N
XLogP13.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.10
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
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CID 134363959
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CID 169107618
bis(3-butylheptyl) hexanedioate
CID 170341681
3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate
CID 159081760
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
23-dodecylpentatriacontan-12-one
CID 140659228
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782

Frequently Asked Questions

What is the IUPAC name of bis(3-pentyloctyl) 6-oxohexadecanedioate?
The IUPAC name of bis(3-pentyloctyl) 6-oxohexadecanedioate (CID 168798921) is bis(3-pentyloctyl) 6-oxohexadecanedioate.
What is the SMILES notation for bis(3-pentyloctyl) 6-oxohexadecanedioate?
The canonical SMILES for bis(3-pentyloctyl) 6-oxohexadecanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(=O)CCCCC(=O)OCCC(CCCCC)CCCCC.
What is the InChIKey of bis(3-pentyloctyl) 6-oxohexadecanedioate?
The InChIKey is AAZSALDDSZITHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80O5/c1-5-9-18-26-38(27-19-10-6-2)34-36-46-41(44)32-23-17-15-13-14-16-22-30-40(43)31-24-25-33-42(45)47-37-35-39(28-20-11-7-3)29-21-12-8-4/h38-39H,5-37H2,1-4H3.
What are the key properties of bis(3-pentyloctyl) 6-oxohexadecanedioate?
bis(3-pentyloctyl) 6-oxohexadecanedioate has a molecular weight of 665.10 g/mol, XLogP of 13.05, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pentyloctyl) 6-oxohexadecanedioate is sourced from PubChem (CID 168798921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).