9,10-dibromo-2-methylideneheptadecanoic acid

C18H32Br2O2 — CID 22753976

IUPAC9,10-dibromo-2-methylideneheptadecanoic acid
SMILESC=C(CCCCCCC(Br)C(Br)CCCCCCC)C(=O)O
InChIInChI=1S/C18H32Br2O2/c1-3-4-5-6-10-13-16(19)17(20)14-11-8-7-9-12-15(2)18(21)22/h16-17H,2-14H2,1H3,(H,21,22)
InChIKeySEOUHFCKOATNPQ-UHFFFAOYSA-N
MW440.26 g/mol
LogP6.86
Rot. Bonds15

About 9,10-dibromo-2-methylideneheptadecanoic acid

9,10-dibromo-2-methylideneheptadecanoic acid (PubChem CID 22753976) has the molecular formula C18H32Br2O2 and a molecular weight of 440.26 g/mol. Its IUPAC name is 9,10-dibromo-2-methylideneheptadecanoic acid.

Molecular Properties

Compound Name9,10-dibromo-2-methylideneheptadecanoic acid
PubChem CID22753976
Molecular FormulaC18H32Br2O2
Molecular Weight440.26 g/mol
Exact Mass438.08
IUPAC Name9,10-dibromo-2-methylideneheptadecanoic acid
SMILESC=C(CCCCCCC(Br)C(Br)CCCCCCC)C(=O)O
InChIInChI=1S/C18H32Br2O2/c1-3-4-5-6-10-13-16(19)17(20)14-11-8-7-9-12-15(2)18(21)22/h16-17H,2-14H2,1H3,(H,21,22)
InChIKeySEOUHFCKOATNPQ-UHFFFAOYSA-N
XLogP6.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.26
LogP ≤ 56.86
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
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 9,10-dibromo-2-methylideneheptadecanoic acid?
The IUPAC name of 9,10-dibromo-2-methylideneheptadecanoic acid (CID 22753976) is 9,10-dibromo-2-methylideneheptadecanoic acid.
What is the SMILES notation for 9,10-dibromo-2-methylideneheptadecanoic acid?
The canonical SMILES for 9,10-dibromo-2-methylideneheptadecanoic acid is C=C(CCCCCCC(Br)C(Br)CCCCCCC)C(=O)O.
What is the InChIKey of 9,10-dibromo-2-methylideneheptadecanoic acid?
The InChIKey is SEOUHFCKOATNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32Br2O2/c1-3-4-5-6-10-13-16(19)17(20)14-11-8-7-9-12-15(2)18(21)22/h16-17H,2-14H2,1H3,(H,21,22).
What are the key properties of 9,10-dibromo-2-methylideneheptadecanoic acid?
9,10-dibromo-2-methylideneheptadecanoic acid has a molecular weight of 440.26 g/mol, XLogP of 6.86, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dibromo-2-methylideneheptadecanoic acid is sourced from PubChem (CID 22753976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).