(3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one

C11H16O2 — CID 82371844

IUPAC(3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESO=C1CC2CCCCC2C/C1=C/O
InChIInChI=1S/C11H16O2/c12-7-10-5-8-3-1-2-4-9(8)6-11(10)13/h7-9,12H,1-6H2/b10-7-
InChIKeyNBROQSGAXMRSDT-YFHOEESVSA-N
MW180.25 g/mol
LogP2.60
Rot. Bonds

About (3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one

(3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one (PubChem CID 82371844) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one
PubChem CID82371844
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESO=C1CC2CCCCC2C/C1=C/O
InChIInChI=1S/C11H16O2/c12-7-10-5-8-3-1-2-4-9(8)6-11(10)13/h7-9,12H,1-6H2/b10-7-
InChIKeyNBROQSGAXMRSDT-YFHOEESVSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one?
The IUPAC name of (3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one (CID 82371844) is (3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for (3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one is O=C1CC2CCCCC2C/C1=C/O.
What is the InChIKey of (3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one?
The InChIKey is NBROQSGAXMRSDT-YFHOEESVSA-N. The full InChI is InChI=1S/C11H16O2/c12-7-10-5-8-3-1-2-4-9(8)6-11(10)13/h7-9,12H,1-6H2/b10-7-.
What are the key properties of (3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one?
(3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(hydroxymethylidene)-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 82371844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).