(6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one

C11H16O3 — CID 11275602

IUPAC(6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one
SMILESCOC1=C(C(C)C)C(=O)/C(=C\O)CC1
InChIInChI=1S/C11H16O3/c1-7(2)10-9(14-3)5-4-8(6-12)11(10)13/h6-7,12H,4-5H2,1-3H3/b8-6-
InChIKeyDFCDFDSCPBNGNF-VURMDHGXSA-N
MW196.25 g/mol
LogP2.35
Rot. Bonds2

About (6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one

(6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one (PubChem CID 11275602) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one
PubChem CID11275602
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one
SMILESCOC1=C(C(C)C)C(=O)/C(=C\O)CC1
InChIInChI=1S/C11H16O3/c1-7(2)10-9(14-3)5-4-8(6-12)11(10)13/h6-7,12H,4-5H2,1-3H3/b8-6-
InChIKeyDFCDFDSCPBNGNF-VURMDHGXSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.35
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 (6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of (6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one (CID 11275602) is (6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one is COC1=C(C(C)C)C(=O)/C(=C\O)CC1.
What is the InChIKey of (6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is DFCDFDSCPBNGNF-VURMDHGXSA-N. The full InChI is InChI=1S/C11H16O3/c1-7(2)10-9(14-3)5-4-8(6-12)11(10)13/h6-7,12H,4-5H2,1-3H3/b8-6-.
What are the key properties of (6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one?
(6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 196.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 11275602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).