ethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate

C25H42O5 — CID 70592332

IUPACethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate
SMILESCCCCC1OC(C)(C)OC1CC[C@H]1CCC(=O)[C@@H]1CCCCC=CC(=O)OCC
InChIInChI=1S/C25H42O5/c1-5-7-13-22-23(30-25(3,4)29-22)18-16-19-15-17-21(26)20(19)12-10-8-9-11-14-24(27)28-6-2/h11,14,19-20,22-23H,5-10,12-13,15-18H2,1-4H3/t19-,20-,22?,23?/m1/s1
InChIKeyMIPGHYMMVINVRW-FDIHYXAFSA-N
MW422.61 g/mol
LogP5.75
Rot. Bonds13

About ethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate

ethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate (PubChem CID 70592332) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is ethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate
PubChem CID70592332
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Nameethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate
SMILESCCCCC1OC(C)(C)OC1CC[C@H]1CCC(=O)[C@@H]1CCCCC=CC(=O)OCC
InChIInChI=1S/C25H42O5/c1-5-7-13-22-23(30-25(3,4)29-22)18-16-19-15-17-21(26)20(19)12-10-8-9-11-14-24(27)28-6-2/h11,14,19-20,22-23H,5-10,12-13,15-18H2,1-4H3/t19-,20-,22?,23?/m1/s1
InChIKeyMIPGHYMMVINVRW-FDIHYXAFSA-N
XLogP5.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.75
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate?
The IUPAC name of ethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate (CID 70592332) is ethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate.
What is the SMILES notation for ethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate?
The canonical SMILES for ethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate is CCCCC1OC(C)(C)OC1CC[C@H]1CCC(=O)[C@@H]1CCCCC=CC(=O)OCC.
What is the InChIKey of ethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate?
The InChIKey is MIPGHYMMVINVRW-FDIHYXAFSA-N. The full InChI is InChI=1S/C25H42O5/c1-5-7-13-22-23(30-25(3,4)29-22)18-16-19-15-17-21(26)20(19)12-10-8-9-11-14-24(27)28-6-2/h11,14,19-20,22-23H,5-10,12-13,15-18H2,1-4H3/t19-,20-,22?,23?/m1/s1.
What are the key properties of ethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate?
ethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate has a molecular weight of 422.61 g/mol, XLogP of 5.75, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate is sourced from PubChem (CID 70592332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).