(5S)-2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylidene)-5-methylcyclohexan-1-one

C10H16O — CID 101040791

IUPAC(5S)-2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylidene)-5-methylcyclohexan-1-one
SMILES[2H]C([2H])([2H])C(=C1CC[C@H](C)CC1=O)C([2H])([2H])[2H]
InChIInChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m0/s1/i1D3,2D3
InChIKeyNZGWDASTMWDZIW-SDRFOMIYSA-N
MW158.27 g/mol
LogP2.71
Rot. Bonds2

About (5S)-2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylidene)-5-methylcyclohexan-1-one

(5S)-2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylidene)-5-methylcyclohexan-1-one (PubChem CID 101040791) has the molecular formula C10H16O and a molecular weight of 158.27 g/mol. Its IUPAC name is (5S)-2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylidene)-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name(5S)-2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylidene)-5-methylcyclohexan-1-one
PubChem CID101040791
Molecular FormulaC10H16O
Molecular Weight158.27 g/mol
Exact Mass158.16
IUPAC Name(5S)-2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylidene)-5-methylcyclohexan-1-one
SMILES[2H]C([2H])([2H])C(=C1CC[C@H](C)CC1=O)C([2H])([2H])[2H]
InChIInChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m0/s1/i1D3,2D3
InChIKeyNZGWDASTMWDZIW-SDRFOMIYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylidene)-5-methylcyclohexan-1-one?
The IUPAC name of (5S)-2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylidene)-5-methylcyclohexan-1-one (CID 101040791) is (5S)-2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylidene)-5-methylcyclohexan-1-one.
What is the SMILES notation for (5S)-2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylidene)-5-methylcyclohexan-1-one?
The canonical SMILES for (5S)-2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylidene)-5-methylcyclohexan-1-one is [2H]C([2H])([2H])C(=C1CC[C@H](C)CC1=O)C([2H])([2H])[2H].
What is the InChIKey of (5S)-2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylidene)-5-methylcyclohexan-1-one?
The InChIKey is NZGWDASTMWDZIW-SDRFOMIYSA-N. The full InChI is InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m0/s1/i1D3,2D3.
What are the key properties of (5S)-2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylidene)-5-methylcyclohexan-1-one?
(5S)-2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylidene)-5-methylcyclohexan-1-one has a molecular weight of 158.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylidene)-5-methylcyclohexan-1-one is sourced from PubChem (CID 101040791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).