ethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid

C25H47NO3 — CID 144708776

IUPACethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid
SMILESCC.CC.CC#CCC(C)C/C=C/C.O=C(O)CCCCCCN1CCCC1=O
InChIInChI=1S/C11H19NO3.C10H16.2C2H6/c13-10-6-5-9-12(10)8-4-2-1-3-7-11(14)15;1-4-6-8-10(3)9-7-5-2;2*1-2/h1-9H2,(H,14,15);4,6,10H,8-9H2,1-3H3;2*1-2H3/b;6-4+;;
InChIKeyZMPGDJUKMFZNPY-NGRWPUITSA-N
MW409.66 g/mol
LogP6.70
Rot. Bonds10

About ethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid

ethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid (PubChem CID 144708776) has the molecular formula C25H47NO3 and a molecular weight of 409.66 g/mol. Its IUPAC name is ethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid.

Molecular Properties

Compound Nameethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid
PubChem CID144708776
Molecular FormulaC25H47NO3
Molecular Weight409.66 g/mol
Exact Mass409.36
IUPAC Nameethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid
SMILESCC.CC.CC#CCC(C)C/C=C/C.O=C(O)CCCCCCN1CCCC1=O
InChIInChI=1S/C11H19NO3.C10H16.2C2H6/c13-10-6-5-9-12(10)8-4-2-1-3-7-11(14)15;1-4-6-8-10(3)9-7-5-2;2*1-2/h1-9H2,(H,14,15);4,6,10H,8-9H2,1-3H3;2*1-2H3/b;6-4+;;
InChIKeyZMPGDJUKMFZNPY-NGRWPUITSA-N
XLogP6.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 72706947
7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 129208271
7-[5-[(E)-3,4-dimethyloct-1-en-6-ynyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid
CID 129208272
7-[3,3-difluoro-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 144557366
methyl 7-[3,3-difluoro-5-[(E)-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 144708596
7-[3-fluoro-3-methyl-5-[(E)-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 144778309
7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 144778345
6-(3-Dodec-1-enyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 57377014
6-(3-(Dodec-1-en-1-yl)-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 90471402
(Z)-18-(2,5-dioxopyrrolidin-1-yl)octadec-9-enoic acid
CID 67641524
2-[4-(2,5-Dioxopyrrolidin-1-yl)butyl]tetradec-3-enoic acid
CID 68802838
methyl 7-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 86295325

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid?
The IUPAC name of ethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid (CID 144708776) is ethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid.
What is the SMILES notation for ethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid?
The canonical SMILES for ethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid is CC.CC.CC#CCC(C)C/C=C/C.O=C(O)CCCCCCN1CCCC1=O.
What is the InChIKey of ethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid?
The InChIKey is ZMPGDJUKMFZNPY-NGRWPUITSA-N. The full InChI is InChI=1S/C11H19NO3.C10H16.2C2H6/c13-10-6-5-9-12(10)8-4-2-1-3-7-11(14)15;1-4-6-8-10(3)9-7-5-2;2*1-2/h1-9H2,(H,14,15);4,6,10H,8-9H2,1-3H3;2*1-2H3/b;6-4+;;.
What are the key properties of ethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid?
ethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid has a molecular weight of 409.66 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-5-methylnon-2-en-7-yne;7-(2-oxopyrrolidin-1-yl)heptanoic acid is sourced from PubChem (CID 144708776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).