(2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane

C47H87NO4 — CID 142339185

IUPAC(2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane
SMILESCC.CC.CC.CCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C41H69NO4.3C2H6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41(45)46-42-39(43)36-37-40(42)44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3*1-2/h10-13,16-19,38H,3-9,14-15,20-37H2,1-2H3;3*1-2H3/b12-10-,13-11-,18-16-,19-17-;;;
InChIKeySXVKWVNKHDTEKH-XMDXLIPCSA-N
MW730.22 g/mol
LogP15.31
Rot. Bonds31

About (2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane

(2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane (PubChem CID 142339185) has the molecular formula C47H87NO4 and a molecular weight of 730.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane
PubChem CID142339185
Molecular FormulaC47H87NO4
Molecular Weight730.22 g/mol
Exact Mass729.66
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane
SMILESCC.CC.CC.CCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C41H69NO4.3C2H6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41(45)46-42-39(43)36-37-40(42)44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3*1-2/h10-13,16-19,38H,3-9,14-15,20-37H2,1-2H3;3*1-2H3/b12-10-,13-11-,18-16-,19-17-;;;
InChIKeySXVKWVNKHDTEKH-XMDXLIPCSA-N
XLogP15.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.22
LogP ≤ 515.31
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane (CID 142339185) is (2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane is CC.CC.CC.CCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane?
The InChIKey is SXVKWVNKHDTEKH-XMDXLIPCSA-N. The full InChI is InChI=1S/C41H69NO4.3C2H6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41(45)46-42-39(43)36-37-40(42)44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3*1-2/h10-13,16-19,38H,3-9,14-15,20-37H2,1-2H3;3*1-2H3/b12-10-,13-11-,18-16-,19-17-;;;.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane?
(2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane has a molecular weight of 730.22 g/mol, XLogP of 15.31, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (11Z,14Z)-2-[(9Z,12Z)-heptadeca-9,12-dienyl]icosa-11,14-dienoate;ethane is sourced from PubChem (CID 142339185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).