6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate

C40H80Br2O5 — CID 165058234

IUPAC6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate
SMILESCCCCCCC(CCCCCC)COC(=O)CCCCCBr.CCCCCCC(CO)CCCCCC.O=C(O)CCCCCBr
InChIInChI=1S/C20H39BrO2.C14H30O.C6H11BrO2/c1-3-5-7-10-14-19(15-11-8-6-4-2)18-23-20(22)16-12-9-13-17-21;1-3-5-7-9-11-14(13-15)12-10-8-6-4-2;7-5-3-1-2-4-6(8)9/h19H,3-18H2,1-2H3;14-15H,3-13H2,1-2H3;1-5H2,(H,8,9)
InChIKeyQTZUHQHBQCFTIA-UHFFFAOYSA-N
MW800.88 g/mol
LogP13.60
Rot. Bonds33

About 6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate

6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate (PubChem CID 165058234) has the molecular formula C40H80Br2O5 and a molecular weight of 800.88 g/mol. Its IUPAC name is 6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate.

Molecular Properties

Compound Name6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate
PubChem CID165058234
Molecular FormulaC40H80Br2O5
Molecular Weight800.88 g/mol
Exact Mass798.44
IUPAC Name6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate
SMILESCCCCCCC(CCCCCC)COC(=O)CCCCCBr.CCCCCCC(CO)CCCCCC.O=C(O)CCCCCBr
InChIInChI=1S/C20H39BrO2.C14H30O.C6H11BrO2/c1-3-5-7-10-14-19(15-11-8-6-4-2)18-23-20(22)16-12-9-13-17-21;1-3-5-7-9-11-14(13-15)12-10-8-6-4-2;7-5-3-1-2-4-6(8)9/h19H,3-18H2,1-2H3;14-15H,3-13H2,1-2H3;1-5H2,(H,8,9)
InChIKeyQTZUHQHBQCFTIA-UHFFFAOYSA-N
XLogP13.60
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.88
LogP ≤ 513.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate with MolForge

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Launch Full Analysis

Related Compounds

8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
2-butyloctyl 8-bromooctanoate
CID 129071902
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
4-(2-hexyldecoxy)-4-oxobutanoic acid
CID 18612386
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
2-heptylundecan-1-ol;hexadecanoic acid
CID 175092135

Frequently Asked Questions

What is the IUPAC name of 6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate?
The IUPAC name of 6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate (CID 165058234) is 6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate.
What is the SMILES notation for 6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate?
The canonical SMILES for 6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate is CCCCCCC(CCCCCC)COC(=O)CCCCCBr.CCCCCCC(CO)CCCCCC.O=C(O)CCCCCBr.
What is the InChIKey of 6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate?
The InChIKey is QTZUHQHBQCFTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39BrO2.C14H30O.C6H11BrO2/c1-3-5-7-10-14-19(15-11-8-6-4-2)18-23-20(22)16-12-9-13-17-21;1-3-5-7-9-11-14(13-15)12-10-8-6-4-2;7-5-3-1-2-4-6(8)9/h19H,3-18H2,1-2H3;14-15H,3-13H2,1-2H3;1-5H2,(H,8,9).
What are the key properties of 6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate?
6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate has a molecular weight of 800.88 g/mol, XLogP of 13.60, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate is sourced from PubChem (CID 165058234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).