(10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one

C13H20O3 — CID 71276398

IUPAC(10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one
SMILESCC1(C)C/C(=C/O)C(=O)C2(CCOCC2)C1
InChIInChI=1S/C13H20O3/c1-12(2)7-10(8-14)11(15)13(9-12)3-5-16-6-4-13/h8,14H,3-7,9H2,1-2H3/b10-8-
InChIKeyFWRHEFHTYSUNPK-NTMALXAHSA-N
MW224.30 g/mol
LogP2.61
Rot. Bonds

About (10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one

(10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one (PubChem CID 71276398) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one.

Molecular Properties

Compound Name(10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one
PubChem CID71276398
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one
SMILESCC1(C)C/C(=C/O)C(=O)C2(CCOCC2)C1
InChIInChI=1S/C13H20O3/c1-12(2)7-10(8-14)11(15)13(9-12)3-5-16-6-4-13/h8,14H,3-7,9H2,1-2H3/b10-8-
InChIKeyFWRHEFHTYSUNPK-NTMALXAHSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one?
The IUPAC name of (10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one (CID 71276398) is (10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one.
What is the SMILES notation for (10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one?
The canonical SMILES for (10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one is CC1(C)C/C(=C/O)C(=O)C2(CCOCC2)C1.
What is the InChIKey of (10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one?
The InChIKey is FWRHEFHTYSUNPK-NTMALXAHSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(2)7-10(8-14)11(15)13(9-12)3-5-16-6-4-13/h8,14H,3-7,9H2,1-2H3/b10-8-.
What are the key properties of (10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one?
(10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one has a molecular weight of 224.30 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one is sourced from PubChem (CID 71276398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).