methyl 2-cyclopropylicosa-5,9,14-trienoate

C24H40O2 — CID 154175601

IUPACmethyl 2-cyclopropylicosa-5,9,14-trienoate
SMILESCCCCCC=CCCCC=CCCC=CCCC(C(=O)OC)C1CC1
InChIInChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(22-20-21-22)24(25)26-2/h7-8,12-13,16-17,22-23H,3-6,9-11,14-15,18-21H2,1-2H3
InChIKeyMPFOOHCMGUWKRT-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.17
Rot. Bonds16

About methyl 2-cyclopropylicosa-5,9,14-trienoate

methyl 2-cyclopropylicosa-5,9,14-trienoate (PubChem CID 154175601) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is methyl 2-cyclopropylicosa-5,9,14-trienoate.

Molecular Properties

Compound Namemethyl 2-cyclopropylicosa-5,9,14-trienoate
PubChem CID154175601
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Namemethyl 2-cyclopropylicosa-5,9,14-trienoate
SMILESCCCCCC=CCCCC=CCCC=CCCC(C(=O)OC)C1CC1
InChIInChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(22-20-21-22)24(25)26-2/h7-8,12-13,16-17,22-23H,3-6,9-11,14-15,18-21H2,1-2H3
InChIKeyMPFOOHCMGUWKRT-UHFFFAOYSA-N
XLogP7.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-aminododec-6-enoate
CID 175078394
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
2-methoxycarbonylhexadec-9-enoic acid
CID 140652671
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
methyl (Z)-2-methoxytetradec-6-enoate
CID 11065524
2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid
CID 66795678
methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
CID 20839371
methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate
CID 162960576
methyl 3-acetyloxy-2-dodecyloctadec-11-enoate
CID 163036755
methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate
CID 162959181
dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate
CID 11783565

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropylicosa-5,9,14-trienoate?
The IUPAC name of methyl 2-cyclopropylicosa-5,9,14-trienoate (CID 154175601) is methyl 2-cyclopropylicosa-5,9,14-trienoate.
What is the SMILES notation for methyl 2-cyclopropylicosa-5,9,14-trienoate?
The canonical SMILES for methyl 2-cyclopropylicosa-5,9,14-trienoate is CCCCCC=CCCCC=CCCC=CCCC(C(=O)OC)C1CC1.
What is the InChIKey of methyl 2-cyclopropylicosa-5,9,14-trienoate?
The InChIKey is MPFOOHCMGUWKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(22-20-21-22)24(25)26-2/h7-8,12-13,16-17,22-23H,3-6,9-11,14-15,18-21H2,1-2H3.
What are the key properties of methyl 2-cyclopropylicosa-5,9,14-trienoate?
methyl 2-cyclopropylicosa-5,9,14-trienoate has a molecular weight of 360.58 g/mol, XLogP of 7.17, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropylicosa-5,9,14-trienoate is sourced from PubChem (CID 154175601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).