methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate

C20H36Br2O2 — CID 129383073

IUPACmethyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate
SMILESC=C(CCCCCC[C@@H](Br)[C@@H](Br)CCCCCCCC)C(=O)OC
InChIInChI=1S/C20H36Br2O2/c1-4-5-6-7-8-12-15-18(21)19(22)16-13-10-9-11-14-17(2)20(23)24-3/h18-19H,2,4-16H2,1,3H3/t18-,19+/m0/s1
InChIKeyYVYCMTALJLXVMV-RBUKOAKNSA-N
MW468.31 g/mol
LogP7.33
Rot. Bonds16

About methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate

methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate (PubChem CID 129383073) has the molecular formula C20H36Br2O2 and a molecular weight of 468.31 g/mol. Its IUPAC name is methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate.

Molecular Properties

Compound Namemethyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate
PubChem CID129383073
Molecular FormulaC20H36Br2O2
Molecular Weight468.31 g/mol
Exact Mass466.11
IUPAC Namemethyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate
SMILESC=C(CCCCCC[C@@H](Br)[C@@H](Br)CCCCCCCC)C(=O)OC
InChIInChI=1S/C20H36Br2O2/c1-4-5-6-7-8-12-15-18(21)19(22)16-13-10-9-11-14-17(2)20(23)24-3/h18-19H,2,4-16H2,1,3H3/t18-,19+/m0/s1
InChIKeyYVYCMTALJLXVMV-RBUKOAKNSA-N
XLogP7.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.31
LogP ≤ 57.33
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (9S,10S)-9,10-dibromo-2-methylideneoctadecanoate
CID 129383075
(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
methyl 8-methyl-2-methylidenenonanoate
CID 141066722
methyl (Z)-2-methylideneoctadec-9-enoate
CID 88735590
(9S,10R)-9,10-dibromooctadecanoic acid
CID 71775444
(6S,7R)-6,7-dibromooctadecanoic acid
CID 98093279
(13S,14S)-13,14-dibromodocosanoic acid
CID 101388571
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
4,5-dibromo-2-methylidenetridecanoic acid
CID 22753996
1-fluoroheptyl 2-methylidenetetradecanoate
CID 156699998

Frequently Asked Questions

What is the IUPAC name of methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate?
The IUPAC name of methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate (CID 129383073) is methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate.
What is the SMILES notation for methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate?
The canonical SMILES for methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate is C=C(CCCCCC[C@@H](Br)[C@@H](Br)CCCCCCCC)C(=O)OC.
What is the InChIKey of methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate?
The InChIKey is YVYCMTALJLXVMV-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H36Br2O2/c1-4-5-6-7-8-12-15-18(21)19(22)16-13-10-9-11-14-17(2)20(23)24-3/h18-19H,2,4-16H2,1,3H3/t18-,19+/m0/s1.
What are the key properties of methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate?
methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate has a molecular weight of 468.31 g/mol, XLogP of 7.33, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9R,10S)-9,10-dibromo-2-methylideneoctadecanoate is sourced from PubChem (CID 129383073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).