7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C20H31NO3 — CID 129111084

IUPAC7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC#CCC(C)C/C=C/C1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C20H31NO3/c1-3-4-10-17(2)11-9-12-18-14-15-19(22)21(18)16-8-6-5-7-13-20(23)24/h9,12,17-18H,5-8,10-11,13-16H2,1-2H3,(H,23,24)/b12-9+
InChIKeyGUVCUUINQWRSBP-FMIVXFBMSA-N
MW333.47 g/mol
LogP4.01
Rot. Bonds11

About 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 129111084) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID129111084
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC#CCC(C)C/C=C/C1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C20H31NO3/c1-3-4-10-17(2)11-9-12-18-14-15-19(22)21(18)16-8-6-5-7-13-20(23)24/h9,12,17-18H,5-8,10-11,13-16H2,1-2H3,(H,23,24)/b12-9+
InChIKeyGUVCUUINQWRSBP-FMIVXFBMSA-N
XLogP4.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.01
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 129111084) is 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid is CC#CCC(C)C/C=C/C1CCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is GUVCUUINQWRSBP-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H31NO3/c1-3-4-10-17(2)11-9-12-18-14-15-19(22)21(18)16-8-6-5-7-13-20(23)24/h9,12,17-18H,5-8,10-11,13-16H2,1-2H3,(H,23,24)/b12-9+.
What are the key properties of 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 333.47 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(E)-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 129111084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).