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

C26H42O4 — CID 162867535

IUPACmethyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate
SMILESCCCCCC=CC[C@H](C=CC=CCC=CCCCC(=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/t24-/m1/s1
InChIKeyOKHPUUNJBPCHEJ-XMMPIXPASA-N
MW418.62 g/mol
LogP6.87
Rot. Bonds17

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

methyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate (PubChem CID 162867535) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is methyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate.

Molecular Properties

Compound Namemethyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate
PubChem CID162867535
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namemethyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate
SMILESCCCCCC=CC[C@H](C=CC=CCC=CCCCC(=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/t24-/m1/s1
InChIKeyOKHPUUNJBPCHEJ-XMMPIXPASA-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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Related Compounds

methyl (5Z,8Z,11Z,13E,15S)-15-acetyloxyicosa-5,8,11,13-tetraenoate
CID 13723988
methyl (5E,7Z,10Z,13Z,16Z,19Z)-4-methoxydocosa-5,7,10,13,16,19-hexaenoate
CID 44390700
Dichotellate A
CID 52921874
Dichotellate B
CID 52921875
(2E,4Z)-Deca-2,4-dienyl isovalerate
CID 6436644
methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate
CID 23426968
[(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate
CID 162955119
(3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid
CID 16760134
12(S)-HPETE methyl ester
CID 13462116
12(R)-HPETE methyl ester
CID 86289451
8(R)-HPETE methyl ester
CID 86289473
8-HPETE methyl ester
CID 86290097

Frequently Asked Questions

What is the IUPAC name of methyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate?
The IUPAC name of methyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate (CID 162867535) is methyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate.
What is the SMILES notation for methyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate?
The canonical SMILES for methyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate is CCCCCC=CC[C@H](C=CC=CCC=CCCCC(=O)OC)OC(=O)CC(C)C.
What is the InChIKey of methyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate?
The InChIKey is OKHPUUNJBPCHEJ-XMMPIXPASA-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/t24-/m1/s1.
What are the key properties of methyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate?
methyl (12R)-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 (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate is sourced from PubChem (CID 162867535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).