3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate

C44H89BrO3 — CID 159081760

IUPAC3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate
SMILESCCCCCCCCC(CCCCCCCC)CCOC(=O)CCCCCBr.CCCCCCCCC(CCO)CCCCCCCC
InChIInChI=1S/C25H49BrO2.C19H40O/c1-3-5-7-9-11-14-18-24(19-15-12-10-8-6-4-2)21-23-28-25(27)20-16-13-17-22-26;1-3-5-7-9-11-13-15-19(17-18-20)16-14-12-10-8-6-4-2/h24H,3-23H2,1-2H3;19-20H,3-18H2,1-2H3
InChIKeyKAYHNXAZYFYESX-UHFFFAOYSA-N
MW746.10 g/mol
LogP15.48
Rot. Bonds38

About 3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate

3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate (PubChem CID 159081760) has the molecular formula C44H89BrO3 and a molecular weight of 746.10 g/mol. Its IUPAC name is 3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate.

Molecular Properties

Compound Name3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate
PubChem CID159081760
Molecular FormulaC44H89BrO3
Molecular Weight746.10 g/mol
Exact Mass744.60
IUPAC Name3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate
SMILESCCCCCCCCC(CCCCCCCC)CCOC(=O)CCCCCBr.CCCCCCCCC(CCO)CCCCCCCC
InChIInChI=1S/C25H49BrO2.C19H40O/c1-3-5-7-9-11-14-18-24(19-15-12-10-8-6-4-2)21-23-28-25(27)20-16-13-17-22-26;1-3-5-7-9-11-13-15-19(17-18-20)16-14-12-10-8-6-4-2/h24H,3-23H2,1-2H3;19-20H,3-18H2,1-2H3
InChIKeyKAYHNXAZYFYESX-UHFFFAOYSA-N
XLogP15.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.10
LogP ≤ 515.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
3-heptyldecyl 8-aminooctanoate
CID 169107618
bis(3-butylheptyl) hexanedioate
CID 170341681
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
2-butyloctyl 8-bromooctanoate
CID 129071902
7-ethylhexadecyl hexanoate
CID 141147025
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
3-pentyldecyl 7-hydroxy-6-[[2-hydroxyethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]methyl]heptanoate
CID 174364235

Frequently Asked Questions

What is the IUPAC name of 3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate?
The IUPAC name of 3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate (CID 159081760) is 3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate.
What is the SMILES notation for 3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate?
The canonical SMILES for 3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate is CCCCCCCCC(CCCCCCCC)CCOC(=O)CCCCCBr.CCCCCCCCC(CCO)CCCCCCCC.
What is the InChIKey of 3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate?
The InChIKey is KAYHNXAZYFYESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49BrO2.C19H40O/c1-3-5-7-9-11-14-18-24(19-15-12-10-8-6-4-2)21-23-28-25(27)20-16-13-17-22-26;1-3-5-7-9-11-13-15-19(17-18-20)16-14-12-10-8-6-4-2/h24H,3-23H2,1-2H3;19-20H,3-18H2,1-2H3.
What are the key properties of 3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate?
3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate has a molecular weight of 746.10 g/mol, XLogP of 15.48, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate is sourced from PubChem (CID 159081760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).