bis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate

C31H50O5 — CID 135006554

IUPACbis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate
SMILESC=CCOC(=O)C(C(=O)OCC=C)[C@H](/C=C/C(=O)CC)CCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C31H50O5/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(23-24-28(32)8-4)29(30(33)35-25-6-2)31(34)36-26-7-3/h6-7,15-16,23-24,27,29H,2-3,5,8-14,17-22,25-26H2,1,4H3/b16-15-,24-23+/t27-/m0/s1
InChIKeyPEIFJRONVLGVEJ-WYAKDZFQSA-N
MW502.74 g/mol
LogP7.86
Rot. Bonds24

About bis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate

bis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate (PubChem CID 135006554) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate
PubChem CID135006554
Molecular FormulaC31H50O5
Molecular Weight502.74 g/mol
Exact Mass502.37
IUPAC Namebis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate
SMILESC=CCOC(=O)C(C(=O)OCC=C)[C@H](/C=C/C(=O)CC)CCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C31H50O5/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(23-24-28(32)8-4)29(30(33)35-25-6-2)31(34)36-26-7-3/h6-7,15-16,23-24,27,29H,2-3,5,8-14,17-22,25-26H2,1,4H3/b16-15-,24-23+/t27-/m0/s1
InChIKeyPEIFJRONVLGVEJ-WYAKDZFQSA-N
XLogP7.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate?
The IUPAC name of bis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate (CID 135006554) is bis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate is C=CCOC(=O)C(C(=O)OCC=C)[C@H](/C=C/C(=O)CC)CCCCCC/C=C\CCCCCCCC.
What is the InChIKey of bis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate?
The InChIKey is PEIFJRONVLGVEJ-WYAKDZFQSA-N. The full InChI is InChI=1S/C31H50O5/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(23-24-28(32)8-4)29(30(33)35-25-6-2)31(34)36-26-7-3/h6-7,15-16,23-24,27,29H,2-3,5,8-14,17-22,25-26H2,1,4H3/b16-15-,24-23+/t27-/m0/s1.
What are the key properties of bis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate?
bis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate has a molecular weight of 502.74 g/mol, XLogP of 7.86, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate is sourced from PubChem (CID 135006554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).