6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate

C18H32Br2O4 — CID 20500750

IUPAC6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
SMILESO=C(CCCCCBr)OCCCCCCOC(=O)CCCCCBr
InChIInChI=1S/C18H32Br2O4/c19-13-7-3-5-11-17(21)23-15-9-1-2-10-16-24-18(22)12-6-4-8-14-20/h1-16H2
InChIKeyTTWPCOMCJVBREC-UHFFFAOYSA-N
MW472.26 g/mol
LogP5.54
Rot. Bonds17

About 6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate

6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate (PubChem CID 20500750) has the molecular formula C18H32Br2O4 and a molecular weight of 472.26 g/mol. Its IUPAC name is 6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate.

Molecular Properties

Compound Name6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
PubChem CID20500750
Molecular FormulaC18H32Br2O4
Molecular Weight472.26 g/mol
Exact Mass470.07
IUPAC Name6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
SMILESO=C(CCCCCBr)OCCCCCCOC(=O)CCCCCBr
InChIInChI=1S/C18H32Br2O4/c19-13-7-3-5-11-17(21)23-15-9-1-2-10-16-24-18(22)12-6-4-8-14-20/h1-16H2
InChIKeyTTWPCOMCJVBREC-UHFFFAOYSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.26
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

8-bromooctyl 7-bromoheptanoate
CID 102434527
10-bromodecyl 8-bromooctanoate
CID 71420607
2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate
CID 176764920
bis(4-bromobutyl) butanedioate
CID 90257094
9-hydroxynonyl 8-bromooctanoate
CID 71420603
bis(3-bromopropyl) hexanedioate
CID 11188379
nonyl 7-bromoheptanoate
CID 167312747
7-bromoheptyl dodecanoate
CID 167312758
9-bromononyl octanoate
CID 170743021
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512
2-fluoroethyl 6-bromohexanoate
CID 9846
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate?
The IUPAC name of 6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate (CID 20500750) is 6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate.
What is the SMILES notation for 6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate?
The canonical SMILES for 6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate is O=C(CCCCCBr)OCCCCCCOC(=O)CCCCCBr.
What is the InChIKey of 6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate?
The InChIKey is TTWPCOMCJVBREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32Br2O4/c19-13-7-3-5-11-17(21)23-15-9-1-2-10-16-24-18(22)12-6-4-8-14-20/h1-16H2.
What are the key properties of 6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate?
6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate has a molecular weight of 472.26 g/mol, XLogP of 5.54, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate is sourced from PubChem (CID 20500750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).