2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate

C16H28Br2O4 — CID 176764920

IUPAC2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate
SMILESO=C(CCCCCCBr)OCCOC(=O)CCCCCCBr
InChIInChI=1S/C16H28Br2O4/c17-11-7-3-1-5-9-15(19)21-13-14-22-16(20)10-6-2-4-8-12-18/h1-14H2
InChIKeyCEYCVCKWHDMVTA-UHFFFAOYSA-N
MW444.20 g/mol
LogP4.76
Rot. Bonds15

About 2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate

2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate (PubChem CID 176764920) has the molecular formula C16H28Br2O4 and a molecular weight of 444.20 g/mol. Its IUPAC name is 2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate.

Molecular Properties

Compound Name2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate
PubChem CID176764920
Molecular FormulaC16H28Br2O4
Molecular Weight444.20 g/mol
Exact Mass442.04
IUPAC Name2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate
SMILESO=C(CCCCCCBr)OCCOC(=O)CCCCCCBr
InChIInChI=1S/C16H28Br2O4/c17-11-7-3-1-5-9-15(19)21-13-14-22-16(20)10-6-2-4-8-12-18/h1-14H2
InChIKeyCEYCVCKWHDMVTA-UHFFFAOYSA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.20
LogP ≤ 54.76
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

6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750
8-bromooctyl 7-bromoheptanoate
CID 102434527
10-bromodecyl 8-bromooctanoate
CID 71420607
bis(3-bromopropyl) hexanedioate
CID 11188379
2-fluoroethyl 6-bromohexanoate
CID 9846
bis(4-bromobutyl) butanedioate
CID 90257094
9-hydroxynonyl 8-bromooctanoate
CID 71420603
nonyl 7-bromoheptanoate
CID 167312747
7-bromoheptyl dodecanoate
CID 167312758
9-bromononyl octanoate
CID 170743021
2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate
CID 153484413
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate?
The IUPAC name of 2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate (CID 176764920) is 2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate.
What is the SMILES notation for 2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate?
The canonical SMILES for 2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate is O=C(CCCCCCBr)OCCOC(=O)CCCCCCBr.
What is the InChIKey of 2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate?
The InChIKey is CEYCVCKWHDMVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28Br2O4/c17-11-7-3-1-5-9-15(19)21-13-14-22-16(20)10-6-2-4-8-12-18/h1-14H2.
What are the key properties of 2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate?
2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate has a molecular weight of 444.20 g/mol, XLogP of 4.76, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate is sourced from PubChem (CID 176764920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).