2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate

C33H56Br4O12 — CID 153484413

IUPAC2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate
SMILESO=C(CCCCBr)OCCOCC(COCCOC(=O)CCCCBr)(COCCOC(=O)CCCCBr)COCCOC(=O)CCCCBr
InChIInChI=1S/C33H56Br4O12/c34-13-5-1-9-29(38)46-21-17-42-25-33(26-43-18-22-47-30(39)10-2-6-14-35,27-44-19-23-48-31(40)11-3-7-15-36)28-45-20-24-49-32(41)12-4-8-16-37/h1-28H2
InChIKeyJSRVGDJDDHAAAC-UHFFFAOYSA-N
MW964.41 g/mol
LogP6.47
Rot. Bonds36

About 2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate

2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate (PubChem CID 153484413) has the molecular formula C33H56Br4O12 and a molecular weight of 964.41 g/mol. Its IUPAC name is 2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate.

Molecular Properties

Compound Name2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate
PubChem CID153484413
Molecular FormulaC33H56Br4O12
Molecular Weight964.41 g/mol
Exact Mass960.05
IUPAC Name2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate
SMILESO=C(CCCCBr)OCCOCC(COCCOC(=O)CCCCBr)(COCCOC(=O)CCCCBr)COCCOC(=O)CCCCBr
InChIInChI=1S/C33H56Br4O12/c34-13-5-1-9-29(38)46-21-17-42-25-33(26-43-18-22-47-30(39)10-2-6-14-35,27-44-19-23-48-31(40)11-3-7-15-36)28-45-20-24-49-32(41)12-4-8-16-37/h1-28H2
InChIKeyJSRVGDJDDHAAAC-UHFFFAOYSA-N
XLogP6.47
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.41
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 176764920
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CID 126605357
2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate
CID 165363783
6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750
10-bromodecyl 8-bromooctanoate
CID 71420607
8-bromooctyl 7-bromoheptanoate
CID 102434527
bis(3-bromopropyl) hexanedioate
CID 11188379
6-[2-[2-(5-carboxypentanoyloxy)ethoxy]ethoxy]-6-oxohexanoic acid
CID 88544057
bis(4-bromobutyl) butanedioate
CID 90257094
2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate
CID 139251858
6-O-[2-(2-hydroxyethoxy)ethyl] 1-O-(2-hydroxyethyl) hexanedioate
CID 87303267
12-O-[2-[2-[2-[12-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-12-oxododecanoyl]oxyethoxy]ethoxy]ethyl] 1-O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] dodecanedioate
CID 102469729

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate?
The IUPAC name of 2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate (CID 153484413) is 2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate.
What is the SMILES notation for 2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate?
The canonical SMILES for 2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate is O=C(CCCCBr)OCCOCC(COCCOC(=O)CCCCBr)(COCCOC(=O)CCCCBr)COCCOC(=O)CCCCBr.
What is the InChIKey of 2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate?
The InChIKey is JSRVGDJDDHAAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56Br4O12/c34-13-5-1-9-29(38)46-21-17-42-25-33(26-43-18-22-47-30(39)10-2-6-14-35,27-44-19-23-48-31(40)11-3-7-15-36)28-45-20-24-49-32(41)12-4-8-16-37/h1-28H2.
What are the key properties of 2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate?
2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate has a molecular weight of 964.41 g/mol, XLogP of 6.47, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate is sourced from PubChem (CID 153484413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).