methyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate

C26H44O5 — CID 59963469

IUPACmethyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCCCCC1(CC[C@H]2C(C)CC(=O)C2C/C=C\CCCC(=O)OC)OCCO1
InChIInChI=1S/C26H44O5/c1-4-5-6-9-12-16-26(30-18-19-31-26)17-15-22-21(2)20-24(27)23(22)13-10-7-8-11-14-25(28)29-3/h7,10,21-23H,4-6,8-9,11-20H2,1-3H3/b10-7-/t21?,22-,23?/m0/s1
InChIKeyVREPIJDKIKHGDA-IURVRNNYSA-N
MW436.63 g/mol
LogP6.00
Rot. Bonds15

About methyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate

methyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate (PubChem CID 59963469) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is methyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
PubChem CID59963469
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Namemethyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCCCCC1(CC[C@H]2C(C)CC(=O)C2C/C=C\CCCC(=O)OC)OCCO1
InChIInChI=1S/C26H44O5/c1-4-5-6-9-12-16-26(30-18-19-31-26)17-15-22-21(2)20-24(27)23(22)13-10-7-8-11-14-25(28)29-3/h7,10,21-23H,4-6,8-9,11-20H2,1-3H3/b10-7-/t21?,22-,23?/m0/s1
InChIKeyVREPIJDKIKHGDA-IURVRNNYSA-N
XLogP6.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 56.00
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'}

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Related Compounds

Heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13465314
(3'aS,5'Z,9'aS)-spiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one
CID 53355322
5'-Methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione
CID 134975386
(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
CID 162402217
[3,3,3-Trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100960087
methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11747115
Isopropyl (Z)-7-[(1R,2S)-2-(3,3-ethylenedioxydecyl)-5-oxocyclopent-3-enyl]hept-5-enoate
CID 12015883
3-Methylbutyl 3-isopropyl-5-bicyclo[2.2.1]heptene-2-carboxylate
CID 20035407
Dodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20385264
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate
CID 20714519
2-(7-Oxooxepan-2-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20736047
2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
CID 21450496

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate (CID 59963469) is methyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate is CCCCCCCC1(CC[C@H]2C(C)CC(=O)C2C/C=C\CCCC(=O)OC)OCCO1.
What is the InChIKey of methyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is VREPIJDKIKHGDA-IURVRNNYSA-N. The full InChI is InChI=1S/C26H44O5/c1-4-5-6-9-12-16-26(30-18-19-31-26)17-15-22-21(2)20-24(27)23(22)13-10-7-8-11-14-25(28)29-3/h7,10,21-23H,4-6,8-9,11-20H2,1-3H3/b10-7-/t21?,22-,23?/m0/s1.
What are the key properties of methyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 436.63 g/mol, XLogP of 6.00, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 59963469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).