4,5-dibromo-2-methylidenetridecanoic acid

C14H24Br2O2 — CID 22753996

IUPAC4,5-dibromo-2-methylidenetridecanoic acid
SMILESC=C(CC(Br)C(Br)CCCCCCCC)C(=O)O
InChIInChI=1S/C14H24Br2O2/c1-3-4-5-6-7-8-9-12(15)13(16)10-11(2)14(17)18/h12-13H,2-10H2,1H3,(H,17,18)
InChIKeyXUELVDOKPLHOCQ-UHFFFAOYSA-N
MW384.15 g/mol
LogP5.29
Rot. Bonds11

About 4,5-dibromo-2-methylidenetridecanoic acid

4,5-dibromo-2-methylidenetridecanoic acid (PubChem CID 22753996) has the molecular formula C14H24Br2O2 and a molecular weight of 384.15 g/mol. Its IUPAC name is 4,5-dibromo-2-methylidenetridecanoic acid.

Molecular Properties

Compound Name4,5-dibromo-2-methylidenetridecanoic acid
PubChem CID22753996
Molecular FormulaC14H24Br2O2
Molecular Weight384.15 g/mol
Exact Mass382.01
IUPAC Name4,5-dibromo-2-methylidenetridecanoic acid
SMILESC=C(CC(Br)C(Br)CCCCCCCC)C(=O)O
InChIInChI=1S/C14H24Br2O2/c1-3-4-5-6-7-8-9-12(15)13(16)10-11(2)14(17)18/h12-13H,2-10H2,1H3,(H,17,18)
InChIKeyXUELVDOKPLHOCQ-UHFFFAOYSA-N
XLogP5.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.15
LogP ≤ 55.29
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(9R,10R)-9,10-dibromo-2-methylideneoctadecanoic acid
CID 129383070
8,9-dibromo-2-methylideneoctadecanoic acid
CID 22753991
9,10-dibromo-2-methylideneheptadecanoic acid
CID 22753976
4-methyl-2-methylideneheptadecanoic acid
CID 123985234
(9S,10R)-9,10-dibromooctadecanoic acid
CID 71775444
(6S,7R)-6,7-dibromooctadecanoic acid
CID 98093279
(13S,14S)-13,14-dibromodocosanoic acid
CID 101388571
methyl (9S,10S)-9,10-dibromo-2-methylideneoctadecanoate
CID 129383075
methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate
CID 129383073
5-hexyl-2-methylidenetridecanoic acid
CID 88921058
4-bromo-3-hydroxydodecanoic acid
CID 88665976
3-dodecyl-2-methylidenepentacosanoic acid
CID 87864826

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-methylidenetridecanoic acid?
The IUPAC name of 4,5-dibromo-2-methylidenetridecanoic acid (CID 22753996) is 4,5-dibromo-2-methylidenetridecanoic acid.
What is the SMILES notation for 4,5-dibromo-2-methylidenetridecanoic acid?
The canonical SMILES for 4,5-dibromo-2-methylidenetridecanoic acid is C=C(CC(Br)C(Br)CCCCCCCC)C(=O)O.
What is the InChIKey of 4,5-dibromo-2-methylidenetridecanoic acid?
The InChIKey is XUELVDOKPLHOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24Br2O2/c1-3-4-5-6-7-8-9-12(15)13(16)10-11(2)14(17)18/h12-13H,2-10H2,1H3,(H,17,18).
What are the key properties of 4,5-dibromo-2-methylidenetridecanoic acid?
4,5-dibromo-2-methylidenetridecanoic acid has a molecular weight of 384.15 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-methylidenetridecanoic acid is sourced from PubChem (CID 22753996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).