6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol

C19H33Br3O10 — CID 174884108

IUPAC6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol
SMILESCCOC(=O)CCCCC(=O)OBr.COC(=O)C(Br)CCCC(Br)C(=O)OC.OCCO
InChIInChI=1S/C9H14Br2O4.C8H13BrO4.C2H6O2/c1-14-8(12)6(10)4-3-5-7(11)9(13)15-2;1-2-12-7(10)5-3-4-6-8(11)13-9;3-1-2-4/h6-7H,3-5H2,1-2H3;2-6H2,1H3;3-4H,1-2H2
InChIKeyADURJNCRTXKHGI-UHFFFAOYSA-N
MW661.17 g/mol
LogP2.96
Rot. Bonds13

About 6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol

6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol (PubChem CID 174884108) has the molecular formula C19H33Br3O10 and a molecular weight of 661.17 g/mol. Its IUPAC name is 6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol.

Molecular Properties

Compound Name6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol
PubChem CID174884108
Molecular FormulaC19H33Br3O10
Molecular Weight661.17 g/mol
Exact Mass657.96
IUPAC Name6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol
SMILESCCOC(=O)CCCCC(=O)OBr.COC(=O)C(Br)CCCC(Br)C(=O)OC.OCCO
InChIInChI=1S/C9H14Br2O4.C8H13BrO4.C2H6O2/c1-14-8(12)6(10)4-3-5-7(11)9(13)15-2;1-2-12-7(10)5-3-4-6-8(11)13-9;3-1-2-4/h6-7H,3-5H2,1-2H3;2-6H2,1H3;3-4H,1-2H2
InChIKeyADURJNCRTXKHGI-UHFFFAOYSA-N
XLogP2.96
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.17
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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ethyl 6-bromo-6-chlorohexanoate
CID 126750631
diethyl icosanedioate
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ethyl 5-amino-5-bromopentanoate
CID 88722728
methyl (2S)-2-bromotetradecanoate
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ethyl hexanoate;rhodium
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ethyl hexanoate;tungsten
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CID 89010159
CID 89010159
ethyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]butanoate
CID 64580670
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CID 11844839

Frequently Asked Questions

What is the IUPAC name of 6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol?
The IUPAC name of 6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol (CID 174884108) is 6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol.
What is the SMILES notation for 6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol?
The canonical SMILES for 6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol is CCOC(=O)CCCCC(=O)OBr.COC(=O)C(Br)CCCC(Br)C(=O)OC.OCCO.
What is the InChIKey of 6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol?
The InChIKey is ADURJNCRTXKHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2O4.C8H13BrO4.C2H6O2/c1-14-8(12)6(10)4-3-5-7(11)9(13)15-2;1-2-12-7(10)5-3-4-6-8(11)13-9;3-1-2-4/h6-7H,3-5H2,1-2H3;2-6H2,1H3;3-4H,1-2H2.
What are the key properties of 6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol?
6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol has a molecular weight of 661.17 g/mol, XLogP of 2.96, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-bromo 1-O-ethyl hexanedioate;dimethyl 2,6-dibromoheptanedioate;ethane-1,2-diol is sourced from PubChem (CID 174884108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).