8,9-dibromo-2-methylideneoctadecanoic acid

C19H34Br2O2 — CID 22753991

IUPAC8,9-dibromo-2-methylideneoctadecanoic acid
SMILESC=C(CCCCCC(Br)C(Br)CCCCCCCCC)C(=O)O
InChIInChI=1S/C19H34Br2O2/c1-3-4-5-6-7-8-11-14-17(20)18(21)15-12-9-10-13-16(2)19(22)23/h17-18H,2-15H2,1H3,(H,22,23)
InChIKeyPXDUNQVIDLKMMA-UHFFFAOYSA-N
MW454.29 g/mol
LogP7.25
Rot. Bonds16

About 8,9-dibromo-2-methylideneoctadecanoic acid

8,9-dibromo-2-methylideneoctadecanoic acid (PubChem CID 22753991) has the molecular formula C19H34Br2O2 and a molecular weight of 454.29 g/mol. Its IUPAC name is 8,9-dibromo-2-methylideneoctadecanoic acid.

Molecular Properties

Compound Name8,9-dibromo-2-methylideneoctadecanoic acid
PubChem CID22753991
Molecular FormulaC19H34Br2O2
Molecular Weight454.29 g/mol
Exact Mass452.09
IUPAC Name8,9-dibromo-2-methylideneoctadecanoic acid
SMILESC=C(CCCCCC(Br)C(Br)CCCCCCCCC)C(=O)O
InChIInChI=1S/C19H34Br2O2/c1-3-4-5-6-7-8-11-14-17(20)18(21)15-12-9-10-13-16(2)19(22)23/h17-18H,2-15H2,1H3,(H,22,23)
InChIKeyPXDUNQVIDLKMMA-UHFFFAOYSA-N
XLogP7.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.29
LogP ≤ 57.25
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
9,10-dibromo-2-methylideneheptadecanoic acid
CID 22753976
4,5-dibromo-2-methylidenetridecanoic acid
CID 22753996
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
8-ethyl-2-methylidenehenicosanoic acid
CID 23001942
methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate
CID 129383073
methyl (9S,10S)-9,10-dibromo-2-methylideneoctadecanoate
CID 129383075
(9S,10R)-9,10-dibromooctadecanoic acid
CID 71775444
(6S,7R)-6,7-dibromooctadecanoic acid
CID 98093279
(13S,14S)-13,14-dibromodocosanoic acid
CID 101388571
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
5-hexyl-2-methylidenetridecanoic acid
CID 88921058

Frequently Asked Questions

What is the IUPAC name of 8,9-dibromo-2-methylideneoctadecanoic acid?
The IUPAC name of 8,9-dibromo-2-methylideneoctadecanoic acid (CID 22753991) is 8,9-dibromo-2-methylideneoctadecanoic acid.
What is the SMILES notation for 8,9-dibromo-2-methylideneoctadecanoic acid?
The canonical SMILES for 8,9-dibromo-2-methylideneoctadecanoic acid is C=C(CCCCCC(Br)C(Br)CCCCCCCCC)C(=O)O.
What is the InChIKey of 8,9-dibromo-2-methylideneoctadecanoic acid?
The InChIKey is PXDUNQVIDLKMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34Br2O2/c1-3-4-5-6-7-8-11-14-17(20)18(21)15-12-9-10-13-16(2)19(22)23/h17-18H,2-15H2,1H3,(H,22,23).
What are the key properties of 8,9-dibromo-2-methylideneoctadecanoic acid?
8,9-dibromo-2-methylideneoctadecanoic acid has a molecular weight of 454.29 g/mol, XLogP of 7.25, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dibromo-2-methylideneoctadecanoic acid is sourced from PubChem (CID 22753991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).