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

C19H28O4 — CID 162932845

IUPACmethyl 8-[(1S,5R)-4-oxo-5-[(E)-4-oxopent-2-enyl]cyclopent-2-en-1-yl]octanoate
SMILESCOC(=O)CCCCCCC[C@H]1C=CC(=O)[C@@H]1C/C=C/C(C)=O
InChIInChI=1S/C19H28O4/c1-15(20)9-8-11-17-16(13-14-18(17)21)10-6-4-3-5-7-12-19(22)23-2/h8-9,13-14,16-17H,3-7,10-12H2,1-2H3/b9-8+/t16-,17+/m0/s1
InChIKeyUXBIOVLYAGKGAB-IBHATUTGSA-N
MW320.43 g/mol
LogP3.80
Rot. Bonds11

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

methyl 8-[(1S,5R)-4-oxo-5-[(E)-4-oxopent-2-enyl]cyclopent-2-en-1-yl]octanoate (PubChem CID 162932845) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl 8-[(1S,5R)-4-oxo-5-[(E)-4-oxopent-2-enyl]cyclopent-2-en-1-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(1S,5R)-4-oxo-5-[(E)-4-oxopent-2-enyl]cyclopent-2-en-1-yl]octanoate
PubChem CID162932845
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namemethyl 8-[(1S,5R)-4-oxo-5-[(E)-4-oxopent-2-enyl]cyclopent-2-en-1-yl]octanoate
SMILESCOC(=O)CCCCCCC[C@H]1C=CC(=O)[C@@H]1C/C=C/C(C)=O
InChIInChI=1S/C19H28O4/c1-15(20)9-8-11-17-16(13-14-18(17)21)10-6-4-3-5-7-12-19(22)23-2/h8-9,13-14,16-17H,3-7,10-12H2,1-2H3/b9-8+/t16-,17+/m0/s1
InChIKeyUXBIOVLYAGKGAB-IBHATUTGSA-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-[(1S,5R)-4-oxo-5-[(E)-4-oxopent-2-enyl]cyclopent-2-en-1-yl]octanoate with MolForge

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Launch Full Analysis

Related Compounds

12-Oxo-phytodienoic acid
CID 5280411
Pgam
CID 5283042
9s,13r-12-Oxophytodienoic Acid
CID 14037063
12-Oxophytodienoic acid
CID 10334541
MKN-003a
CID 11075054
12-Oxo-2,3-dinor-10,15-phytodienoic acid
CID 131751254
ficulinic acid A
CID 6438484
ficulinic acid B
CID 6438485
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
4-Oxo-5S-(2Z)-2-penten-1-yl-2-cyclopentene-1S-hexanoic acid
CID 91746127
Methyl 2-[2-(2-ethylhexylidene)-3-oxocyclopentyl]acetate
CID 145994094

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(1S,5R)-4-oxo-5-[(E)-4-oxopent-2-enyl]cyclopent-2-en-1-yl]octanoate?
The IUPAC name of methyl 8-[(1S,5R)-4-oxo-5-[(E)-4-oxopent-2-enyl]cyclopent-2-en-1-yl]octanoate (CID 162932845) is methyl 8-[(1S,5R)-4-oxo-5-[(E)-4-oxopent-2-enyl]cyclopent-2-en-1-yl]octanoate.
What is the SMILES notation for methyl 8-[(1S,5R)-4-oxo-5-[(E)-4-oxopent-2-enyl]cyclopent-2-en-1-yl]octanoate?
The canonical SMILES for methyl 8-[(1S,5R)-4-oxo-5-[(E)-4-oxopent-2-enyl]cyclopent-2-en-1-yl]octanoate is COC(=O)CCCCCCC[C@H]1C=CC(=O)[C@@H]1C/C=C/C(C)=O.
What is the InChIKey of methyl 8-[(1S,5R)-4-oxo-5-[(E)-4-oxopent-2-enyl]cyclopent-2-en-1-yl]octanoate?
The InChIKey is UXBIOVLYAGKGAB-IBHATUTGSA-N. The full InChI is InChI=1S/C19H28O4/c1-15(20)9-8-11-17-16(13-14-18(17)21)10-6-4-3-5-7-12-19(22)23-2/h8-9,13-14,16-17H,3-7,10-12H2,1-2H3/b9-8+/t16-,17+/m0/s1.
What are the key properties of methyl 8-[(1S,5R)-4-oxo-5-[(E)-4-oxopent-2-enyl]cyclopent-2-en-1-yl]octanoate?
methyl 8-[(1S,5R)-4-oxo-5-[(E)-4-oxopent-2-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-[(1S,5R)-4-oxo-5-[(E)-4-oxopent-2-enyl]cyclopent-2-en-1-yl]octanoate is sourced from PubChem (CID 162932845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).