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

C22H24O2 — CID 125272874

IUPACmethyl henicosa-6,9,12,15,18-pentaynoate
SMILESCCC#CCC#CCC#CCC#CCC#CCCCCC(=O)OC
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
InChIKeyWWPDQIYWUQKEKR-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.71
Rot. Bonds4

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

methyl henicosa-6,9,12,15,18-pentaynoate (PubChem CID 125272874) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl henicosa-6,9,12,15,18-pentaynoate.

Molecular Properties

Compound Namemethyl henicosa-6,9,12,15,18-pentaynoate
PubChem CID125272874
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Namemethyl henicosa-6,9,12,15,18-pentaynoate
SMILESCCC#CCC#CCC#CCC#CCC#CCCCCC(=O)OC
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
InChIKeyWWPDQIYWUQKEKR-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
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'}

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Related Compounds

trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate
CID 169441177
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
methyl 12-oxododec-8-ynoate
CID 131858509
methyl 9-hydroxynona-4,7-diynoate
CID 11275374
methyl (Z)-octadec-7-en-11-ynoate
CID 131856280
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637
methyl 8-oxooctadec-9-ynoate
CID 71332554
dimethyl oct-4-ynedioate
CID 10954517
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426

Frequently Asked Questions

What is the IUPAC name of methyl henicosa-6,9,12,15,18-pentaynoate?
The IUPAC name of methyl henicosa-6,9,12,15,18-pentaynoate (CID 125272874) is methyl henicosa-6,9,12,15,18-pentaynoate.
What is the SMILES notation for methyl henicosa-6,9,12,15,18-pentaynoate?
The canonical SMILES for methyl henicosa-6,9,12,15,18-pentaynoate is CCC#CCC#CCC#CCC#CCC#CCCCCC(=O)OC.
What is the InChIKey of methyl henicosa-6,9,12,15,18-pentaynoate?
The InChIKey is WWPDQIYWUQKEKR-UHFFFAOYSA-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.
What are the key properties of methyl henicosa-6,9,12,15,18-pentaynoate?
methyl henicosa-6,9,12,15,18-pentaynoate has a molecular weight of 320.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl henicosa-6,9,12,15,18-pentaynoate is sourced from PubChem (CID 125272874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).