9,12-dibromo-13-hydroxynonadec-10-en-2-one

C19H34Br2O2 — CID 58602066

IUPAC9,12-dibromo-13-hydroxynonadec-10-en-2-one
SMILESCCCCCCC(O)C(Br)C=CC(Br)CCCCCCC(C)=O
InChIInChI=1S/C19H34Br2O2/c1-3-4-5-10-13-19(23)18(21)15-14-17(20)12-9-7-6-8-11-16(2)22/h14-15,17-19,23H,3-13H2,1-2H3
InChIKeyHRKPIGOBNDSUHY-UHFFFAOYSA-N
MW454.29 g/mol
LogP6.33
Rot. Bonds15

About 9,12-dibromo-13-hydroxynonadec-10-en-2-one

9,12-dibromo-13-hydroxynonadec-10-en-2-one (PubChem CID 58602066) has the molecular formula C19H34Br2O2 and a molecular weight of 454.29 g/mol. Its IUPAC name is 9,12-dibromo-13-hydroxynonadec-10-en-2-one.

Molecular Properties

Compound Name9,12-dibromo-13-hydroxynonadec-10-en-2-one
PubChem CID58602066
Molecular FormulaC19H34Br2O2
Molecular Weight454.29 g/mol
Exact Mass452.09
IUPAC Name9,12-dibromo-13-hydroxynonadec-10-en-2-one
SMILESCCCCCCC(O)C(Br)C=CC(Br)CCCCCCC(C)=O
InChIInChI=1S/C19H34Br2O2/c1-3-4-5-10-13-19(23)18(21)15-14-17(20)12-9-7-6-8-11-16(2)22/h14-15,17-19,23H,3-13H2,1-2H3
InChIKeyHRKPIGOBNDSUHY-UHFFFAOYSA-N
XLogP6.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.29
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-hydroxynonadecan-2-one
CID 15922920
(13R)-13-hydroxynonadecan-2-one
CID 58468474
(7S)-7-hydroxydotriacontan-2-one
CID 162871149
heptadecan-2-one;hexadecan-2-one;10-hydroxyheptadecan-2-one;11-hydroxyheptadecan-2-one;pentadecan-2-one
CID 163962399
10,13-dihydroxynonadecan-2-one
CID 164804782
decan-2-one
CID 12741
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
nonatriacontan-2-one
CID 141365496
17-methylpentacosan-2-one
CID 57068605

Frequently Asked Questions

What is the IUPAC name of 9,12-dibromo-13-hydroxynonadec-10-en-2-one?
The IUPAC name of 9,12-dibromo-13-hydroxynonadec-10-en-2-one (CID 58602066) is 9,12-dibromo-13-hydroxynonadec-10-en-2-one.
What is the SMILES notation for 9,12-dibromo-13-hydroxynonadec-10-en-2-one?
The canonical SMILES for 9,12-dibromo-13-hydroxynonadec-10-en-2-one is CCCCCCC(O)C(Br)C=CC(Br)CCCCCCC(C)=O.
What is the InChIKey of 9,12-dibromo-13-hydroxynonadec-10-en-2-one?
The InChIKey is HRKPIGOBNDSUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34Br2O2/c1-3-4-5-10-13-19(23)18(21)15-14-17(20)12-9-7-6-8-11-16(2)22/h14-15,17-19,23H,3-13H2,1-2H3.
What are the key properties of 9,12-dibromo-13-hydroxynonadec-10-en-2-one?
9,12-dibromo-13-hydroxynonadec-10-en-2-one has a molecular weight of 454.29 g/mol, XLogP of 6.33, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12-dibromo-13-hydroxynonadec-10-en-2-one is sourced from PubChem (CID 58602066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).