methyl 7-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate

C16H26O5 — CID 158582912

IUPACmethyl 7-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate
SMILESCOC(=O)CCCCCCC1C(C=O)CCC12OCCO2
InChIInChI=1S/C16H26O5/c1-19-15(18)7-5-3-2-4-6-14-13(12-17)8-9-16(14)20-10-11-21-16/h12-14H,2-11H2,1H3
InChIKeyHTLWQEVLGVJETL-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.47
Rot. Bonds8

About methyl 7-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate

methyl 7-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate (PubChem CID 158582912) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 7-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate
PubChem CID158582912
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namemethyl 7-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate
SMILESCOC(=O)CCCCCCC1C(C=O)CCC12OCCO2
InChIInChI=1S/C16H26O5/c1-19-15(18)7-5-3-2-4-6-14-13(12-17)8-9-16(14)20-10-11-21-16/h12-14H,2-11H2,1H3
InChIKeyHTLWQEVLGVJETL-UHFFFAOYSA-N
XLogP2.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate?
The IUPAC name of methyl 7-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate (CID 158582912) is methyl 7-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate.
What is the SMILES notation for methyl 7-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate?
The canonical SMILES for methyl 7-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate is COC(=O)CCCCCCC1C(C=O)CCC12OCCO2.
What is the InChIKey of methyl 7-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate?
The InChIKey is HTLWQEVLGVJETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-19-15(18)7-5-3-2-4-6-14-13(12-17)8-9-16(14)20-10-11-21-16/h12-14H,2-11H2,1H3.
What are the key properties of methyl 7-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate?
methyl 7-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate has a molecular weight of 298.38 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate is sourced from PubChem (CID 158582912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).