methyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate

C19H30O3 — CID 73080730

IUPACmethyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate
SMILESCCC=CCC1C(=O)C=CC1CCCCCCCC(=O)OC
InChIInChI=1S/C19H30O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,14-17H,3,5-7,9-13H2,1-2H3
InChIKeyAXDNONFPXLVMOY-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.62
Rot. Bonds11

About methyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate

methyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate (PubChem CID 73080730) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate.

Molecular Properties

Compound Namemethyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate
PubChem CID73080730
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namemethyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate
SMILESCCC=CCC1C(=O)C=CC1CCCCCCCC(=O)OC
InChIInChI=1S/C19H30O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,14-17H,3,5-7,9-13H2,1-2H3
InChIKeyAXDNONFPXLVMOY-UHFFFAOYSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12-Oxo-phytodienoic acid
CID 5280411
Chaulmoogric acid ethyl ester
CID 23615635
Pgam
CID 5283042
9s,13r-12-Oxophytodienoic Acid
CID 14037063
12-Oxophytodienoic acid
CID 10334541
MKN-003a
CID 11075054
Ethyl 11-(cyclopent-2-en-1-yl)undecanoate
CID 19082
12-Oxo-2,3-dinor-10,15-phytodienoic acid
CID 131751254
Ethyl 13-cyclopent-2-en-1-yltridecanoate
CID 2700
4-Methoxycarbonylmethyl-5-(cis-2-pentenyl)-2-cyclopentenone
CID 44562749
ficulinic acid A
CID 6438484
ficulinic acid B
CID 6438485

Frequently Asked Questions

What is the IUPAC name of methyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate?
The IUPAC name of methyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate (CID 73080730) is methyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate.
What is the SMILES notation for methyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate?
The canonical SMILES for methyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate is CCC=CCC1C(=O)C=CC1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate?
The InChIKey is AXDNONFPXLVMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,14-17H,3,5-7,9-13H2,1-2H3.
What are the key properties of methyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate?
methyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate has a molecular weight of 306.45 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoate is sourced from PubChem (CID 73080730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).