8-bromooctyl 7-bromoheptanoate

C15H28Br2O2 — CID 102434527

IUPAC8-bromooctyl 7-bromoheptanoate
SMILESO=C(CCCCCCBr)OCCCCCCCCBr
InChIInChI=1S/C15H28Br2O2/c16-12-8-4-1-2-6-10-14-19-15(18)11-7-3-5-9-13-17/h1-14H2
InChIKeySYFIPWMPBWCQGJ-UHFFFAOYSA-N
MW400.20 g/mol
LogP5.61
Rot. Bonds14

About 8-bromooctyl 7-bromoheptanoate

8-bromooctyl 7-bromoheptanoate (PubChem CID 102434527) has the molecular formula C15H28Br2O2 and a molecular weight of 400.20 g/mol. Its IUPAC name is 8-bromooctyl 7-bromoheptanoate.

Molecular Properties

Compound Name8-bromooctyl 7-bromoheptanoate
PubChem CID102434527
Molecular FormulaC15H28Br2O2
Molecular Weight400.20 g/mol
Exact Mass398.05
IUPAC Name8-bromooctyl 7-bromoheptanoate
SMILESO=C(CCCCCCBr)OCCCCCCCCBr
InChIInChI=1S/C15H28Br2O2/c16-12-8-4-1-2-6-10-14-19-15(18)11-7-3-5-9-13-17/h1-14H2
InChIKeySYFIPWMPBWCQGJ-UHFFFAOYSA-N
XLogP5.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.20
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750
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
7-bromoheptyl dodecanoate
CID 167312758
nonyl 7-bromoheptanoate
CID 167312747
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 8-bromooctyl 7-bromoheptanoate?
The IUPAC name of 8-bromooctyl 7-bromoheptanoate (CID 102434527) is 8-bromooctyl 7-bromoheptanoate.
What is the SMILES notation for 8-bromooctyl 7-bromoheptanoate?
The canonical SMILES for 8-bromooctyl 7-bromoheptanoate is O=C(CCCCCCBr)OCCCCCCCCBr.
What is the InChIKey of 8-bromooctyl 7-bromoheptanoate?
The InChIKey is SYFIPWMPBWCQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28Br2O2/c16-12-8-4-1-2-6-10-14-19-15(18)11-7-3-5-9-13-17/h1-14H2.
What are the key properties of 8-bromooctyl 7-bromoheptanoate?
8-bromooctyl 7-bromoheptanoate has a molecular weight of 400.20 g/mol, XLogP of 5.61, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromooctyl 7-bromoheptanoate is sourced from PubChem (CID 102434527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).