methyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate

C19H28O4 — CID 169494229

IUPACmethyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate
SMILESC/C=C/C(=O)C[C@H]1C(=O)C=C[C@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C19H28O4/c1-3-9-16(20)14-17-15(12-13-18(17)21)10-7-5-4-6-8-11-19(22)23-2/h3,9,12-13,15,17H,4-8,10-11,14H2,1-2H3/b9-3+/t15-,17-/m1/s1
InChIKeyNQBKYDBKVLTDIR-PBAYLPGOSA-N
MW320.43 g/mol
LogP3.80
Rot. Bonds11

About methyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate

methyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate (PubChem CID 169494229) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate
PubChem CID169494229
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namemethyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate
SMILESC/C=C/C(=O)C[C@H]1C(=O)C=C[C@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C19H28O4/c1-3-9-16(20)14-17-15(12-13-18(17)21)10-7-5-4-6-8-11-19(22)23-2/h3,9,12-13,15,17H,4-8,10-11,14H2,1-2H3/b9-3+/t15-,17-/m1/s1
InChIKeyNQBKYDBKVLTDIR-PBAYLPGOSA-N
XLogP3.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2S)-2-[(E)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 70620987
methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate
CID 11152382
methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate
CID 10383254
methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate
CID 118183083
methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 57029698
methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
6-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoic acid
CID 131751254
methyl (Z)-7-[(1S,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 102278604
methyl (Z)-7-[2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 23426010
methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 177470035
8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
CID 157010136
ethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate
CID 90083964

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate?
The IUPAC name of methyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate (CID 169494229) is methyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate.
What is the SMILES notation for methyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate?
The canonical SMILES for methyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate is C/C=C/C(=O)C[C@H]1C(=O)C=C[C@H]1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate?
The InChIKey is NQBKYDBKVLTDIR-PBAYLPGOSA-N. The full InChI is InChI=1S/C19H28O4/c1-3-9-16(20)14-17-15(12-13-18(17)21)10-7-5-4-6-8-11-19(22)23-2/h3,9,12-13,15,17H,4-8,10-11,14H2,1-2H3/b9-3+/t15-,17-/m1/s1.
What are the key properties of methyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate?
methyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate has a molecular weight of 320.43 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate is sourced from PubChem (CID 169494229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).