dimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate

C25H43NO6 — CID 139494258

IUPACdimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate
SMILESCOC(=O)CCCCCC/C=C/C(CCCCCCCC(=O)OC)C(C)CC(=O)NC=O
InChIInChI=1S/C25H43NO6/c1-21(19-23(28)26-20-27)22(16-12-8-6-10-14-18-25(30)32-3)15-11-7-4-5-9-13-17-24(29)31-2/h11,15,20-22H,4-10,12-14,16-19H2,1-3H3,(H,26,27,28)/b15-11+
InChIKeyTWQFGOYDACPVNE-RVDMUPIBSA-N
MW453.62 g/mol
LogP4.87
Rot. Bonds20

About dimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate

dimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate (PubChem CID 139494258) has the molecular formula C25H43NO6 and a molecular weight of 453.62 g/mol. Its IUPAC name is dimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate.

Molecular Properties

Compound Namedimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate
PubChem CID139494258
Molecular FormulaC25H43NO6
Molecular Weight453.62 g/mol
Exact Mass453.31
IUPAC Namedimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate
SMILESCOC(=O)CCCCCC/C=C/C(CCCCCCCC(=O)OC)C(C)CC(=O)NC=O
InChIInChI=1S/C25H43NO6/c1-21(19-23(28)26-20-27)22(16-12-8-6-10-14-18-25(30)32-3)15-11-7-4-5-9-13-17-24(29)31-2/h11,15,20-22H,4-10,12-14,16-19H2,1-3H3,(H,26,27,28)/b15-11+
InChIKeyTWQFGOYDACPVNE-RVDMUPIBSA-N
XLogP4.87
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate?
The IUPAC name of dimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate (CID 139494258) is dimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate.
What is the SMILES notation for dimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate?
The canonical SMILES for dimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate is COC(=O)CCCCCC/C=C/C(CCCCCCCC(=O)OC)C(C)CC(=O)NC=O.
What is the InChIKey of dimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate?
The InChIKey is TWQFGOYDACPVNE-RVDMUPIBSA-N. The full InChI is InChI=1S/C25H43NO6/c1-21(19-23(28)26-20-27)22(16-12-8-6-10-14-18-25(30)32-3)15-11-7-4-5-9-13-17-24(29)31-2/h11,15,20-22H,4-10,12-14,16-19H2,1-3H3,(H,26,27,28)/b15-11+.
What are the key properties of dimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate?
dimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate has a molecular weight of 453.62 g/mol, XLogP of 4.87, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-10-(4-formamido-4-oxobutan-2-yl)octadec-8-enedioate is sourced from PubChem (CID 139494258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).