(4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C29H44O3 — CID 140945138

IUPAC(4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C)C(=O)C(C)(C)C
InChIInChI=1S/C29H44O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)32-26(2)28(31)29(3,4)5/h7-8,10-11,13-14,16-17,19-20,22-23,26H,6,9,12,15,18,21,24-25H2,1-5H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyIHEYSZGGFQKISK-XTJKPUCJSA-N
MW440.67 g/mol
LogP8.01
Rot. Bonds16

About (4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

(4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 140945138) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name(4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID140945138
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name(4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C)C(=O)C(C)(C)C
InChIInChI=1S/C29H44O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)32-26(2)28(31)29(3,4)5/h7-8,10-11,13-14,16-17,19-20,22-23,26H,6,9,12,15,18,21,24-25H2,1-5H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyIHEYSZGGFQKISK-XTJKPUCJSA-N
XLogP8.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(1,2,2-trimethylcyclopent-3-en-1-yl)ethyl] 2-methylbutanoate
CID 156267740
[(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate
CID 134963867
ethyl (5Z,8Z,11Z,14Z,17Z)-2,2-dimethylicosa-5,8,11,14,17-pentaenoate
CID 25121912
ethyl (4Z,7Z,10Z,13Z,16Z,19Z)-2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate
CID 57723995
2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 58096862
9,9-Dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione
CID 58836499
ethyl (Z)-2-ethoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate
CID 71098257
ethyl (E)-6-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyhex-4-enoate
CID 71098434
ethyl (Z)-2-methoxy-6-[(5Z,8Z,11Z)-1-methylcyclododeca-2,5,8,11-tetraen-1-yl]hex-5-enoate
CID 71098436
2,4-dimethylpentan-3-yl (Z)-2,7-dimethyloct-4-enoate
CID 89192803
Ethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate
CID 90884672
(1-Ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate
CID 91501215

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of (4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 140945138) is (4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for (4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for (4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C)C(=O)C(C)(C)C.
What is the InChIKey of (4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is IHEYSZGGFQKISK-XTJKPUCJSA-N. The full InChI is InChI=1S/C29H44O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)32-26(2)28(31)29(3,4)5/h7-8,10-11,13-14,16-17,19-20,22-23,26H,6,9,12,15,18,21,24-25H2,1-5H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-.
What are the key properties of (4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
(4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 440.67 g/mol, XLogP of 8.01, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 140945138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).