ethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate

C18H26O5 — CID 90083964

IUPACethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate
SMILESCCOC(=O)CCCCC(=O)CC[C@H]1C=CC(=O)[C@@H]1CCC=O
InChIInChI=1S/C18H26O5/c1-2-23-18(22)8-4-3-6-15(20)11-9-14-10-12-17(21)16(14)7-5-13-19/h10,12-14,16H,2-9,11H2,1H3/t14-,16+/m0/s1
InChIKeySRNOHDRWAHAKFJ-GOEBONIOSA-N
MW322.40 g/mol
LogP2.81
Rot. Bonds12

About ethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate

ethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate (PubChem CID 90083964) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is ethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate.

Molecular Properties

Compound Nameethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate
PubChem CID90083964
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nameethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate
SMILESCCOC(=O)CCCCC(=O)CC[C@H]1C=CC(=O)[C@@H]1CCC=O
InChIInChI=1S/C18H26O5/c1-2-23-18(22)8-4-3-6-15(20)11-9-14-10-12-17(21)16(14)7-5-13-19/h10,12-14,16H,2-9,11H2,1H3/t14-,16+/m0/s1
InChIKeySRNOHDRWAHAKFJ-GOEBONIOSA-N
XLogP2.81
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 20-oxoicosanoate;methanol
CID 177225570
diethyl hexanedioate
CID 160747628
ethyl 11-methyl-7-oxododec-10-enoate
CID 71388435
diethyl icosanedioate
CID 5058538
7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 138525838
ethyl 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoate
CID 14772965
ethyl 3-(3-oxofuran-2-yl)propanoate
CID 174454002
ethyl butanoate;hexanal
CID 88606790
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-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 177470035
sodium;diethyl decanedioate;hydride
CID 173076435

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate?
The IUPAC name of ethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate (CID 90083964) is ethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate.
What is the SMILES notation for ethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate?
The canonical SMILES for ethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate is CCOC(=O)CCCCC(=O)CC[C@H]1C=CC(=O)[C@@H]1CCC=O.
What is the InChIKey of ethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate?
The InChIKey is SRNOHDRWAHAKFJ-GOEBONIOSA-N. The full InChI is InChI=1S/C18H26O5/c1-2-23-18(22)8-4-3-6-15(20)11-9-14-10-12-17(21)16(14)7-5-13-19/h10,12-14,16H,2-9,11H2,1H3/t14-,16+/m0/s1.
What are the key properties of ethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate?
ethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate has a molecular weight of 322.40 g/mol, XLogP of 2.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-8-[(1S,5R)-4-oxo-5-(3-oxopropyl)cyclopent-2-en-1-yl]octanoate is sourced from PubChem (CID 90083964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).