1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate

C36H64O5 — CID 168962274

IUPAC1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(=O)CCCC(=O)OCCC12CCC(CC1)CC2
InChIInChI=1S/C36H64O5/c1-3-5-10-15-31(16-11-6-4-2)24-29-40-34(38)19-13-9-7-8-12-17-33(37)18-14-20-35(39)41-30-28-36-25-21-32(22-26-36)23-27-36/h31-32H,3-30H2,1-2H3
InChIKeyDYMRUCCCSASJMD-UHFFFAOYSA-N
MW576.90 g/mol
LogP10.07
Rot. Bonds26

About 1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate

1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate (PubChem CID 168962274) has the molecular formula C36H64O5 and a molecular weight of 576.90 g/mol. Its IUPAC name is 1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate.

Molecular Properties

Compound Name1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate
PubChem CID168962274
Molecular FormulaC36H64O5
Molecular Weight576.90 g/mol
Exact Mass576.48
IUPAC Name1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(=O)CCCC(=O)OCCC12CCC(CC1)CC2
InChIInChI=1S/C36H64O5/c1-3-5-10-15-31(16-11-6-4-2)24-29-40-34(38)19-13-9-7-8-12-17-33(37)18-14-20-35(39)41-30-28-36-25-21-32(22-26-36)23-27-36/h31-32H,3-30H2,1-2H3
InChIKeyDYMRUCCCSASJMD-UHFFFAOYSA-N
XLogP10.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.90
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate with MolForge

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Related Compounds

3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-prop-2-ynylamino]octanoate
CID 168962283
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-pentyloctyl 8-[[8-[2-(1-bicyclo[2.2.2]octanyl)ethoxy]-8-oxooctyl]-[3-(1,3-thiazol-2-yl)prop-2-ynyl]amino]octanoate
CID 168962290
1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 170937807
3-heptyldecyl 8-aminooctanoate
CID 169107618
bis(3-butylheptyl) hexanedioate
CID 170341681
3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate
CID 159081760
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708805

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate?
The IUPAC name of 1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate (CID 168962274) is 1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate.
What is the SMILES notation for 1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate?
The canonical SMILES for 1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(=O)CCCC(=O)OCCC12CCC(CC1)CC2.
What is the InChIKey of 1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate?
The InChIKey is DYMRUCCCSASJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O5/c1-3-5-10-15-31(16-11-6-4-2)24-29-40-34(38)19-13-9-7-8-12-17-33(37)18-14-20-35(39)41-30-28-36-25-21-32(22-26-36)23-27-36/h31-32H,3-30H2,1-2H3.
What are the key properties of 1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate?
1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate has a molecular weight of 576.90 g/mol, XLogP of 10.07, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate is sourced from PubChem (CID 168962274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).