cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate

C36H62O2 — CID 173004856

IUPACcyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
SMILESC1CC1.C1CC1.C1CC1.C1CC1.C1CC1.CCCCCCCCCC=CC=CC=CC=CC=CC(=O)OC
InChIInChI=1S/C21H32O2.5C3H6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2;5*1-2-3-1/h11-20H,3-10H2,1-2H3;5*1-3H2
InChIKeyNNTAFNMWQUFPHR-UHFFFAOYSA-N
MW526.89 g/mol
LogP11.93
Rot. Bonds13

About cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate

cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate (PubChem CID 173004856) has the molecular formula C36H62O2 and a molecular weight of 526.89 g/mol. Its IUPAC name is cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Namecyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
PubChem CID173004856
Molecular FormulaC36H62O2
Molecular Weight526.89 g/mol
Exact Mass526.47
IUPAC Namecyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
SMILESC1CC1.C1CC1.C1CC1.C1CC1.C1CC1.CCCCCCCCCC=CC=CC=CC=CC=CC(=O)OC
InChIInChI=1S/C21H32O2.5C3H6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2;5*1-2-3-1/h11-20H,3-10H2,1-2H3;5*1-3H2
InChIKeyNNTAFNMWQUFPHR-UHFFFAOYSA-N
XLogP11.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.89
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
methyl (2E,4E,6E)-undeca-2,4,6-trienoate
CID 21044545
icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate
CID 173065923
methyl 13-oxooctadeca-2,4-dienoate
CID 90962690
methyl 14,15-dihydroxyicosa-2,4,6-trienoate
CID 54363707
methyl deca-2,4,6-trienoate
CID 57131946
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
icosa-2,4-dieneperoxoic acid
CID 174983513
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529

Frequently Asked Questions

What is the IUPAC name of cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate?
The IUPAC name of cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate (CID 173004856) is cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate.
What is the SMILES notation for cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate?
The canonical SMILES for cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate is C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.CCCCCCCCCC=CC=CC=CC=CC=CC(=O)OC.
What is the InChIKey of cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate?
The InChIKey is NNTAFNMWQUFPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2.5C3H6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2;5*1-2-3-1/h11-20H,3-10H2,1-2H3;5*1-3H2.
What are the key properties of cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate?
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate has a molecular weight of 526.89 g/mol, XLogP of 11.93, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 173004856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).