12-methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione

C31H52O3 — CID 91257315

IUPAC12-methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione
SMILESCC1CC=CCCCCCCCCC2(CCCC=CCCCCCCCCCC(=O)O2)C(=O)C1
InChIInChI=1S/C31H52O3/c1-28-23-19-15-11-7-6-10-14-18-22-26-31(29(32)27-28)25-21-17-13-9-5-3-2-4-8-12-16-20-24-30(33)34-31/h9,13,15,19,28H,2-8,10-12,14,16-18,20-27H2,1H3
InChIKeyAJNYIYCXCHHHPY-UHFFFAOYSA-N
MW472.75 g/mol
LogP9.20
Rot. Bonds

About 12-methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione

12-methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione (PubChem CID 91257315) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is 12-methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione.

Molecular Properties

Compound Name12-methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione
PubChem CID91257315
Molecular FormulaC31H52O3
Molecular Weight472.75 g/mol
Exact Mass472.39
IUPAC Name12-methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione
SMILESCC1CC=CCCCCCCCCC2(CCCC=CCCCCCCCCCC(=O)O2)C(=O)C1
InChIInChI=1S/C31H52O3/c1-28-23-19-15-11-7-6-10-14-18-22-26-31(29(32)27-28)25-21-17-13-9-5-3-2-4-8-12-16-20-24-30(33)34-31/h9,13,15,19,28H,2-8,10-12,14,16-18,20-27H2,1H3
InChIKeyAJNYIYCXCHHHPY-UHFFFAOYSA-N
XLogP9.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione?
The IUPAC name of 12-methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione (CID 91257315) is 12-methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione.
What is the SMILES notation for 12-methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione?
The canonical SMILES for 12-methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione is CC1CC=CCCCCCCCCC2(CCCC=CCCCCCCCCCC(=O)O2)C(=O)C1.
What is the InChIKey of 12-methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione?
The InChIKey is AJNYIYCXCHHHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O3/c1-28-23-19-15-11-7-6-10-14-18-22-26-31(29(32)27-28)25-21-17-13-9-5-3-2-4-8-12-16-20-24-30(33)34-31/h9,13,15,19,28H,2-8,10-12,14,16-18,20-27H2,1H3.
What are the key properties of 12-methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione?
12-methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione has a molecular weight of 472.75 g/mol, XLogP of 9.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione is sourced from PubChem (CID 91257315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).