methyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate

C21H36O3 — CID 11809857

IUPACmethyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate
SMILESC=CCCCCC(C)CCCCCC#CCC[C@H](OC)C(=O)OC
InChIInChI=1S/C21H36O3/c1-5-6-7-13-16-19(2)17-14-11-9-8-10-12-15-18-20(23-3)21(22)24-4/h5,19-20H,1,6-9,11,13-18H2,2-4H3/t19?,20-/m0/s1
InChIKeyUGIQTFARCSWGSZ-ANYOKISRSA-N
MW336.52 g/mol
LogP5.29
Rot. Bonds14

About methyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate

methyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate (PubChem CID 11809857) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is methyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate.

Molecular Properties

Compound Namemethyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate
PubChem CID11809857
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Namemethyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate
SMILESC=CCCCCC(C)CCCCCC#CCC[C@H](OC)C(=O)OC
InChIInChI=1S/C21H36O3/c1-5-6-7-13-16-19(2)17-14-11-9-8-10-12-15-18-20(23-3)21(22)24-4/h5,19-20H,1,6-9,11,13-18H2,2-4H3/t19?,20-/m0/s1
InChIKeyUGIQTFARCSWGSZ-ANYOKISRSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.29
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 (2R)-2-methylnon-8-enoate
CID 58289580
methyl 3-methyltetradec-13-enoate
CID 22752955
methyl (3R)-3-methyltridec-12-enoate
CID 52912715
methyl 2-(dimethylamino)non-8-enoate
CID 58307946
methyl (2S)-2-tert-butylnon-8-enoate
CID 160706565
2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z,12S)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163187731
methyl tetradec-13-en-2,8-diynoate
CID 10944315
2-methylpropyl 2-oct-7-enyldec-9-enoate
CID 177270214
methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate
CID 134887141
2-(methoxymethyl)non-8-enoic acid
CID 90389869
(2R)-2-methylnon-8-enoic acid
CID 129385535
8-methylnonadec-1-ene
CID 90877384

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate?
The IUPAC name of methyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate (CID 11809857) is methyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate.
What is the SMILES notation for methyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate?
The canonical SMILES for methyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate is C=CCCCCC(C)CCCCCC#CCC[C@H](OC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate?
The InChIKey is UGIQTFARCSWGSZ-ANYOKISRSA-N. The full InChI is InChI=1S/C21H36O3/c1-5-6-7-13-16-19(2)17-14-11-9-8-10-12-15-18-20(23-3)21(22)24-4/h5,19-20H,1,6-9,11,13-18H2,2-4H3/t19?,20-/m0/s1.
What are the key properties of methyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate?
methyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate has a molecular weight of 336.52 g/mol, XLogP of 5.29, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate is sourced from PubChem (CID 11809857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).