methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate

C26H42O4 — CID 52921874

IUPACmethyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate
SMILESCCCCC/C=C\C[C@H](/C=C/C=C/C/C=C\CCCC(=O)OC)OC(=O)CC(C)C
InChIInChI=1S/C26H42O4/c1-5-6-7-8-13-16-19-24(30-26(28)22-23(2)3)20-17-14-11-9-10-12-15-18-21-25(27)29-4/h10-14,16-17,20,23-24H,5-9,15,18-19,21-22H2,1-4H3/b12-10-,14-11+,16-13-,20-17+/t24-/m1/s1
InChIKeyOKHPUUNJBPCHEJ-CFDCDSIPSA-N
MW418.62 g/mol
LogP6.87
Rot. Bonds17

About methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate

methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate (PubChem CID 52921874) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate.

Molecular Properties

Compound Namemethyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate
PubChem CID52921874
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namemethyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate
SMILESCCCCC/C=C\C[C@H](/C=C/C=C/C/C=C\CCCC(=O)OC)OC(=O)CC(C)C
InChIInChI=1S/C26H42O4/c1-5-6-7-8-13-16-19-24(30-26(28)22-23(2)3)20-17-14-11-9-10-12-15-18-21-25(27)29-4/h10-14,16-17,20,23-24H,5-9,15,18-19,21-22H2,1-4H3/b12-10-,14-11+,16-13-,20-17+/t24-/m1/s1
InChIKeyOKHPUUNJBPCHEJ-CFDCDSIPSA-N
XLogP6.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate?
The IUPAC name of methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate (CID 52921874) is methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate.
What is the SMILES notation for methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate?
The canonical SMILES for methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate is CCCCC/C=C\C[C@H](/C=C/C=C/C/C=C\CCCC(=O)OC)OC(=O)CC(C)C.
What is the InChIKey of methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate?
The InChIKey is OKHPUUNJBPCHEJ-CFDCDSIPSA-N. The full InChI is InChI=1S/C26H42O4/c1-5-6-7-8-13-16-19-24(30-26(28)22-23(2)3)20-17-14-11-9-10-12-15-18-21-25(27)29-4/h10-14,16-17,20,23-24H,5-9,15,18-19,21-22H2,1-4H3/b12-10-,14-11+,16-13-,20-17+/t24-/m1/s1.
What are the key properties of methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate?
methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate has a molecular weight of 418.62 g/mol, XLogP of 6.87, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate is sourced from PubChem (CID 52921874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).