methyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate

C19H28O3 — CID 10968731

IUPACmethyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate
SMILESCC/C=C/C=C1/C(=O)C=C[C@@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C19H28O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,12,14-16H,3,5-7,9-11,13H2,1-2H3/b8-4+,17-12+/t16-/m0/s1
InChIKeyDBGHMVTUIZIOCE-ZNMFNYRZSA-N
MW304.43 g/mol
LogP4.54
Rot. Bonds10

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

methyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate (PubChem CID 10968731) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate
PubChem CID10968731
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Namemethyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate
SMILESCC/C=C/C=C1/C(=O)C=C[C@@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C19H28O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,12,14-16H,3,5-7,9-11,13H2,1-2H3/b8-4+,17-12+/t16-/m0/s1
InChIKeyDBGHMVTUIZIOCE-ZNMFNYRZSA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 5280411
9s,13r-12-Oxophytodienoic Acid
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15-deoxy-Delta(12,14)-prostaglandin J2(1-)
CID 91666412
12-Oxo-2,3-dinor-10,15-phytodienoic acid
CID 131751254
11beta,13-Dihydroxanthatin (10)
CID 122182542
ficulinic acid A
CID 6438484
ficulinic acid B
CID 6438485
4-Oxo-5S-(2Z)-2-penten-1-yl-2-cyclopentene-1S-hexanoic acid
CID 91746127
Methyl 2-[2-(3-methylbutylidene)-3-oxocyclopentyl]acetate
CID 145991782
Methyl 2-[2-(2-ethylhexylidene)-3-oxocyclopentyl]acetate
CID 145994094
(3S,3aR,7S,8aS)-3,7-dimethyl-6-[(E)-3-oxobut-1-enyl]-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 11379652

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate?
The IUPAC name of methyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate (CID 10968731) is methyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate.
What is the SMILES notation for methyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate?
The canonical SMILES for methyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate is CC/C=C/C=C1/C(=O)C=C[C@@H]1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate?
The InChIKey is DBGHMVTUIZIOCE-ZNMFNYRZSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,12,14-16H,3,5-7,9-11,13H2,1-2H3/b8-4+,17-12+/t16-/m0/s1.
What are the key properties of methyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate?
methyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate has a molecular weight of 304.43 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate is sourced from PubChem (CID 10968731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).