(pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate

C27H41NO3 — CID 175974369

IUPAC(pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)ONC(=O)CCCC
InChIInChI=1S/C27H41NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27(30)31-28-26(29)24-6-4-2/h13-23,25H,3-12,24H2,1-2H3,(H,28,29)
InChIKeyANZWHLKMZVORDX-UHFFFAOYSA-N
MW427.63 g/mol
LogP7.23
Rot. Bonds17

About (pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate

(pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate (PubChem CID 175974369) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is (pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate.

Molecular Properties

Compound Name(pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate
PubChem CID175974369
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Name(pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)ONC(=O)CCCC
InChIInChI=1S/C27H41NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27(30)31-28-26(29)24-6-4-2/h13-23,25H,3-12,24H2,1-2H3,(H,28,29)
InChIKeyANZWHLKMZVORDX-UHFFFAOYSA-N
XLogP7.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
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
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 171803230
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
propyl octadeca-2,4-dienoate
CID 87964592
propyl dodeca-2,4-dienoate
CID 91204454
icosa-2,4-dieneperoxoic acid
CID 174983513
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480

Frequently Asked Questions

What is the IUPAC name of (pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate?
The IUPAC name of (pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate (CID 175974369) is (pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate.
What is the SMILES notation for (pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate?
The canonical SMILES for (pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)ONC(=O)CCCC.
What is the InChIKey of (pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate?
The InChIKey is ANZWHLKMZVORDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27(30)31-28-26(29)24-6-4-2/h13-23,25H,3-12,24H2,1-2H3,(H,28,29).
What are the key properties of (pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate?
(pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate has a molecular weight of 427.63 g/mol, XLogP of 7.23, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 175974369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).