2,3-bis(12-bromododecoxy)propan-1-ol

C27H54Br2O3 — CID 10674851

IUPAC2,3-bis(12-bromododecoxy)propan-1-ol
SMILESOCC(COCCCCCCCCCCCCBr)OCCCCCCCCCCCCBr
InChIInChI=1S/C27H54Br2O3/c28-21-17-13-9-5-1-3-7-11-15-19-23-31-26-27(25-30)32-24-20-16-12-8-4-2-6-10-14-18-22-29/h27,30H,1-26H2
InChIKeyFOOHUINFBYGGTL-UHFFFAOYSA-N
MW586.53 g/mol
LogP8.97
Rot. Bonds28

About 2,3-bis(12-bromododecoxy)propan-1-ol

2,3-bis(12-bromododecoxy)propan-1-ol (PubChem CID 10674851) has the molecular formula C27H54Br2O3 and a molecular weight of 586.53 g/mol. Its IUPAC name is 2,3-bis(12-bromododecoxy)propan-1-ol.

Molecular Properties

Compound Name2,3-bis(12-bromododecoxy)propan-1-ol
PubChem CID10674851
Molecular FormulaC27H54Br2O3
Molecular Weight586.53 g/mol
Exact Mass584.24
IUPAC Name2,3-bis(12-bromododecoxy)propan-1-ol
SMILESOCC(COCCCCCCCCCCCCBr)OCCCCCCCCCCCCBr
InChIInChI=1S/C27H54Br2O3/c28-21-17-13-9-5-1-3-7-11-15-19-23-31-26-27(25-30)32-24-20-16-12-8-4-2-6-10-14-18-22-29/h27,30H,1-26H2
InChIKeyFOOHUINFBYGGTL-UHFFFAOYSA-N
XLogP8.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.53
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane
CID 139648498
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol
CID 172690402
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460
2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol
CID 10671023
methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol
CID 71325331
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
(2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol
CID 42626796

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(12-bromododecoxy)propan-1-ol?
The IUPAC name of 2,3-bis(12-bromododecoxy)propan-1-ol (CID 10674851) is 2,3-bis(12-bromododecoxy)propan-1-ol.
What is the SMILES notation for 2,3-bis(12-bromododecoxy)propan-1-ol?
The canonical SMILES for 2,3-bis(12-bromododecoxy)propan-1-ol is OCC(COCCCCCCCCCCCCBr)OCCCCCCCCCCCCBr.
What is the InChIKey of 2,3-bis(12-bromododecoxy)propan-1-ol?
The InChIKey is FOOHUINFBYGGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54Br2O3/c28-21-17-13-9-5-1-3-7-11-15-19-23-31-26-27(25-30)32-24-20-16-12-8-4-2-6-10-14-18-22-29/h27,30H,1-26H2.
What are the key properties of 2,3-bis(12-bromododecoxy)propan-1-ol?
2,3-bis(12-bromododecoxy)propan-1-ol has a molecular weight of 586.53 g/mol, XLogP of 8.97, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(12-bromododecoxy)propan-1-ol is sourced from PubChem (CID 10674851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).