methyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate

C24H36O5 — CID 14860162

IUPACmethyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate
SMILESCCCCCCCC[C@@H]1/C(=C\C#CCCCC(=O)OC)C(=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C24H36O5/c1-5-6-7-8-9-13-16-19-18(15-12-10-11-14-17-20(25)27-4)21(26)23-22(19)28-24(2,3)29-23/h15,19,22-23H,5-9,11,13-14,16-17H2,1-4H3/b18-15+/t19-,22+,23-/m1/s1
InChIKeyIYAZPAPDKFKMAG-AUOGDUKMSA-N
MW404.55 g/mol
LogP4.73
Rot. Bonds10

About methyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate

methyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate (PubChem CID 14860162) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is methyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate.

Molecular Properties

Compound Namemethyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate
PubChem CID14860162
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Namemethyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate
SMILESCCCCCCCC[C@@H]1/C(=C\C#CCCCC(=O)OC)C(=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C24H36O5/c1-5-6-7-8-9-13-16-19-18(15-12-10-11-14-17-20(25)27-4)21(26)23-22(19)28-24(2,3)29-23/h15,19,22-23H,5-9,11,13-14,16-17H2,1-4H3/b18-15+/t19-,22+,23-/m1/s1
InChIKeyIYAZPAPDKFKMAG-AUOGDUKMSA-N
XLogP4.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate
CID 150847005
methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
CID 10938183
methyl octadec-9-ynoate
CID 534587
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one
CID 101097673
methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate
CID 176754923
methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate
CID 22791608
methyl octadec-10-en-5-ynoate
CID 71365129
methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate
CID 22404587
methyl (Z)-octadec-9-en-11-ynoate
CID 59455308

Frequently Asked Questions

What is the IUPAC name of methyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate?
The IUPAC name of methyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate (CID 14860162) is methyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate.
What is the SMILES notation for methyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate?
The canonical SMILES for methyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate is CCCCCCCC[C@@H]1/C(=C\C#CCCCC(=O)OC)C(=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate?
The InChIKey is IYAZPAPDKFKMAG-AUOGDUKMSA-N. The full InChI is InChI=1S/C24H36O5/c1-5-6-7-8-9-13-16-19-18(15-12-10-11-14-17-20(25)27-4)21(26)23-22(19)28-24(2,3)29-23/h15,19,22-23H,5-9,11,13-14,16-17H2,1-4H3/b18-15+/t19-,22+,23-/m1/s1.
What are the key properties of methyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate?
methyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate has a molecular weight of 404.55 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate is sourced from PubChem (CID 14860162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).