methyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate

C21H32O3 — CID 59977331

IUPACmethyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate
SMILESCCCCC[C@H](C)/C=C/C#CC/C=C\C/C=C\COCC(=O)OC
InChIInChI=1S/C21H32O3/c1-4-5-13-16-20(2)17-14-11-9-7-6-8-10-12-15-18-24-19-21(22)23-3/h6,8,12,14-15,17,20H,4-5,7,10,13,16,18-19H2,1-3H3/b8-6-,15-12-,17-14+/t20-/m0/s1
InChIKeyOHOYUVRAOGLRJU-CAEYWBMASA-N
MW332.48 g/mol
LogP4.84
Rot. Bonds12

About methyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate

methyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate (PubChem CID 59977331) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate
PubChem CID59977331
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate
SMILESCCCCC[C@H](C)/C=C/C#CC/C=C\C/C=C\COCC(=O)OC
InChIInChI=1S/C21H32O3/c1-4-5-13-16-20(2)17-14-11-9-7-6-8-10-12-15-18-24-19-21(22)23-3/h6,8,12,14-15,17,20H,4-5,7,10,13,16,18-19H2,1-3H3/b8-6-,15-12-,17-14+/t20-/m0/s1
InChIKeyOHOYUVRAOGLRJU-CAEYWBMASA-N
XLogP4.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate
CID 59977342

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate?
The IUPAC name of methyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate (CID 59977331) is methyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate.
What is the SMILES notation for methyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate?
The canonical SMILES for methyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate is CCCCC[C@H](C)/C=C/C#CC/C=C\C/C=C\COCC(=O)OC.
What is the InChIKey of methyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate?
The InChIKey is OHOYUVRAOGLRJU-CAEYWBMASA-N. The full InChI is InChI=1S/C21H32O3/c1-4-5-13-16-20(2)17-14-11-9-7-6-8-10-12-15-18-24-19-21(22)23-3/h6,8,12,14-15,17,20H,4-5,7,10,13,16,18-19H2,1-3H3/b8-6-,15-12-,17-14+/t20-/m0/s1.
What are the key properties of methyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate?
methyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate has a molecular weight of 332.48 g/mol, XLogP of 4.84, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate is sourced from PubChem (CID 59977331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).