trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate

C22H24O2 — CID 169441177

IUPACtrideuteriomethyl henicosa-6,9,12,15,18-pentaynoate
SMILES[2H]C([2H])([2H])OC(=O)CCCCC#CCC#CCC#CCC#CCC#CCC
InChIInChI=1S/C22H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3,6,9,12,15,18-21H2,1-2H3/i2D3
InChIKeyWWPDQIYWUQKEKR-BMSJAHLVSA-N
MW323.45 g/mol
LogP3.71
Rot. Bonds5

About trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate

trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate (PubChem CID 169441177) has the molecular formula C22H24O2 and a molecular weight of 323.45 g/mol. Its IUPAC name is trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate.

Molecular Properties

Compound Nametrideuteriomethyl henicosa-6,9,12,15,18-pentaynoate
PubChem CID169441177
Molecular FormulaC22H24O2
Molecular Weight323.45 g/mol
Exact Mass323.20
IUPAC Nametrideuteriomethyl henicosa-6,9,12,15,18-pentaynoate
SMILES[2H]C([2H])([2H])OC(=O)CCCCC#CCC#CCC#CCC#CCC#CCC
InChIInChI=1S/C22H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3,6,9,12,15,18-21H2,1-2H3/i2D3
InChIKeyWWPDQIYWUQKEKR-BMSJAHLVSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate 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 henicosa-6,9,12,15,18-pentaynoate
CID 125272874
trideuteriomethyl tetracosanoate
CID 172990177
methyl octadec-9-ynoate
CID 534587
methyl (15S,16S)-15,16-dihydroxyoctadeca-6,9,12-triynoate
CID 11483975
dodeca-3,6,9-triyne;methyl docosa-4,7,10,13,16,19-hexaynoate;methyl undeca-4,7,10-triynoate
CID 159577279
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
octadeca-6,9,12-triynoic acid
CID 5312682
5-O-dodec-9-ynyl 1-O-propyl pentanedioate
CID 91708269
trideuteriomethyl 8-methylnonanoate
CID 169442552
octadeca-9,12-diynoic acid
CID 1931
methyl 12-oxododec-8-ynoate
CID 131858509
carbonic acid;non-3-yne
CID 87169900

Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate?
The IUPAC name of trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate (CID 169441177) is trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate.
What is the SMILES notation for trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate?
The canonical SMILES for trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate is [2H]C([2H])([2H])OC(=O)CCCCC#CCC#CCC#CCC#CCC#CCC.
What is the InChIKey of trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate?
The InChIKey is WWPDQIYWUQKEKR-BMSJAHLVSA-N. The full InChI is InChI=1S/C22H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3,6,9,12,15,18-21H2,1-2H3/i2D3.
What are the key properties of trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate?
trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate has a molecular weight of 323.45 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate is sourced from PubChem (CID 169441177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).