methyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C21H34O7 — CID 13018123

IUPACmethyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(OC(C)=O)CC(OC2CCCCO2)C1C=O
InChIInChI=1S/C21H34O7/c1-15(23)27-18-13-19(28-21-11-7-8-12-26-21)17(14-22)16(18)9-5-3-4-6-10-20(24)25-2/h14,16-19,21H,3-13H2,1-2H3
InChIKeyHMEIVWIWTZUKAC-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.18
Rot. Bonds11

About methyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate

methyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 13018123) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID13018123
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Namemethyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(OC(C)=O)CC(OC2CCCCO2)C1C=O
InChIInChI=1S/C21H34O7/c1-15(23)27-18-13-19(28-21-11-7-8-12-26-21)17(14-22)16(18)9-5-3-4-6-10-20(24)25-2/h14,16-19,21H,3-13H2,1-2H3
InChIKeyHMEIVWIWTZUKAC-UHFFFAOYSA-N
XLogP3.18
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 13018123) is methyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate is COC(=O)CCCCCCC1C(OC(C)=O)CC(OC2CCCCO2)C1C=O.
What is the InChIKey of methyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is HMEIVWIWTZUKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O7/c1-15(23)27-18-13-19(28-21-11-7-8-12-26-21)17(14-22)16(18)9-5-3-4-6-10-20(24)25-2/h14,16-19,21H,3-13H2,1-2H3.
What are the key properties of methyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 398.50 g/mol, XLogP of 3.18, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 13018123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).