7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C22H35NO4 — CID 118896991

IUPAC7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCCC#CC[C@H](C)[C@@H](O)C=C[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C22H35NO4/c1-3-4-5-8-11-18(2)20(24)15-13-19-14-16-21(25)23(19)17-10-7-6-9-12-22(26)27/h13,15,18-20,24H,3-4,6-7,9-12,14,16-17H2,1-2H3,(H,26,27)/t18-,19-,20-/m0/s1
InChIKeyCVUPACBLKGWFGO-UFYCRDLUSA-N
MW377.53 g/mol
LogP3.76
Rot. Bonds12

About 7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 118896991) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is 7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID118896991
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCCC#CC[C@H](C)[C@@H](O)C=C[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C22H35NO4/c1-3-4-5-8-11-18(2)20(24)15-13-19-14-16-21(25)23(19)17-10-7-6-9-12-22(26)27/h13,15,18-20,24H,3-4,6-7,9-12,14,16-17H2,1-2H3,(H,26,27)/t18-,19-,20-/m0/s1
InChIKeyCVUPACBLKGWFGO-UFYCRDLUSA-N
XLogP3.76
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 144708768
7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]hept-5-ynoic acid
CID 118896915
4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 86297156
(Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
CID 86297549
methyl 4-[2-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 118896858
7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide
CID 118897098
4-[2-[2-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 118897044
4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 118897047
7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691782
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 160640247
methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118896960
5-[(Z)-3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-enyl]thiophene-2-carboxylic acid
CID 86297958

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 118896991) is 7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid is CCCC#CC[C@H](C)[C@@H](O)C=C[C@H]1CCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is CVUPACBLKGWFGO-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H35NO4/c1-3-4-5-8-11-18(2)20(24)15-13-19-14-16-21(25)23(19)17-10-7-6-9-12-22(26)27/h13,15,18-20,24H,3-4,6-7,9-12,14,16-17H2,1-2H3,(H,26,27)/t18-,19-,20-/m0/s1.
What are the key properties of 7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 377.53 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 118896991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).