1,2,3,4,5,12-hexabromododecan-1-ol

C12H20Br6O — CID 175064972

IUPAC1,2,3,4,5,12-hexabromododecan-1-ol
SMILESOC(Br)C(Br)C(Br)C(Br)C(Br)CCCCCCCBr
InChIInChI=1S/C12H20Br6O/c13-7-5-3-1-2-4-6-8(14)9(15)10(16)11(17)12(18)19/h8-12,19H,1-7H2
InChIKeyZIDXNWLIYKUEPP-UHFFFAOYSA-N
MW659.71 g/mol
LogP6.49
Rot. Bonds11

About 1,2,3,4,5,12-hexabromododecan-1-ol

1,2,3,4,5,12-hexabromododecan-1-ol (PubChem CID 175064972) has the molecular formula C12H20Br6O and a molecular weight of 659.71 g/mol. Its IUPAC name is 1,2,3,4,5,12-hexabromododecan-1-ol.

Molecular Properties

Compound Name1,2,3,4,5,12-hexabromododecan-1-ol
PubChem CID175064972
Molecular FormulaC12H20Br6O
Molecular Weight659.71 g/mol
Exact Mass653.66
IUPAC Name1,2,3,4,5,12-hexabromododecan-1-ol
SMILESOC(Br)C(Br)C(Br)C(Br)C(Br)CCCCCCCBr
InChIInChI=1S/C12H20Br6O/c13-7-5-3-1-2-4-6-8(14)9(15)10(16)11(17)12(18)19/h8-12,19H,1-7H2
InChIKeyZIDXNWLIYKUEPP-UHFFFAOYSA-N
XLogP6.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.71
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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CID 54213265
1,1,15-tribromopentadecane
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1,1,13-tribromotridecane
CID 118276299
1,6-dibromoheptane
CID 12575830
1,8-dibromo-1-iodooctane
CID 174451062
1,2,7-tribromoheptane
CID 140914987
1,7-dibromooctane
CID 14490019
1,2,8-tribromooctane
CID 166642867
12-bromododecan-3-ol
CID 10706786
1,6-dibromo-1-(1,6-dibromohexoxy)hexane
CID 154634435
(2R)-6-bromohexane-1,2-diol
CID 71426845
1,40-dibromotetracontane
CID 11614635

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,12-hexabromododecan-1-ol?
The IUPAC name of 1,2,3,4,5,12-hexabromododecan-1-ol (CID 175064972) is 1,2,3,4,5,12-hexabromododecan-1-ol.
What is the SMILES notation for 1,2,3,4,5,12-hexabromododecan-1-ol?
The canonical SMILES for 1,2,3,4,5,12-hexabromododecan-1-ol is OC(Br)C(Br)C(Br)C(Br)C(Br)CCCCCCCBr.
What is the InChIKey of 1,2,3,4,5,12-hexabromododecan-1-ol?
The InChIKey is ZIDXNWLIYKUEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Br6O/c13-7-5-3-1-2-4-6-8(14)9(15)10(16)11(17)12(18)19/h8-12,19H,1-7H2.
What are the key properties of 1,2,3,4,5,12-hexabromododecan-1-ol?
1,2,3,4,5,12-hexabromododecan-1-ol has a molecular weight of 659.71 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,12-hexabromododecan-1-ol is sourced from PubChem (CID 175064972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).