methyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

C24H34O5 — CID 75049123

IUPACmethyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCCCC=CCC1(COC(C)=O)C=CC(=O)C1=CC=CCCCC(=O)OC
InChIInChI=1S/C24H34O5/c1-4-5-6-7-10-13-17-24(19-29-20(2)25)18-16-22(26)21(24)14-11-8-9-12-15-23(27)28-3/h8,10-11,13-14,16,18H,4-7,9,12,15,17,19H2,1-3H3
InChIKeyFFJWZZQBWBDIJB-UHFFFAOYSA-N
MW402.53 g/mol
LogP5.03
Rot. Bonds13

About methyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

methyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (PubChem CID 75049123) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is methyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
PubChem CID75049123
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Namemethyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
SMILESCCCCCC=CCC1(COC(C)=O)C=CC(=O)C1=CC=CCCCC(=O)OC
InChIInChI=1S/C24H34O5/c1-4-5-6-7-10-13-17-24(19-29-20(2)25)18-16-22(26)21(24)14-11-8-9-12-15-23(27)28-3/h8,10-11,13-14,16,18H,4-7,9,12,15,17,19H2,1-3H3
InChIKeyFFJWZZQBWBDIJB-UHFFFAOYSA-N
XLogP5.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate with MolForge

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Related Compounds

Claviridenone F
CID 44575979
Claviridenone G
CID 44575980
methyl (Z)-7-[(1S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 117990590
(1E,4S,10Z,13S)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 117990622
(1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 130467644
methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-acetyloxyoct-5-enylidene]-3-fluoro-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 130467654
(1E,4S,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 155810731
(1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 130467628
methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 130467637
methyl (Z)-7-[(1R,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-1-methyl-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 130467638
3,4-Dimethyl-4-acetoxymethylcyclopentenone
CID 13699648
methyl 2-ethenyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate
CID 134875416

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The IUPAC name of methyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate (CID 75049123) is methyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate.
What is the SMILES notation for methyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The canonical SMILES for methyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is CCCCCC=CCC1(COC(C)=O)C=CC(=O)C1=CC=CCCCC(=O)OC.
What is the InChIKey of methyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
The InChIKey is FFJWZZQBWBDIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5/c1-4-5-6-7-10-13-17-24(19-29-20(2)25)18-16-22(26)21(24)14-11-8-9-12-15-23(27)28-3/h8,10-11,13-14,16,18H,4-7,9,12,15,17,19H2,1-3H3.
What are the key properties of methyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate?
methyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate has a molecular weight of 402.53 g/mol, XLogP of 5.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(acetyloxymethyl)-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate is sourced from PubChem (CID 75049123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).