2-[2,2,5,5-tetradeuterio-4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol

C10H18O — CID 101234616

IUPAC2-[2,2,5,5-tetradeuterio-4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol
SMILES[2H]C([2H])([2H])C1=CC([2H])([2H])C(C(C)(C)O)CC1([2H])[2H]
InChIInChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/i1D3,5D2,6D2
InChIKeyWUOACPNHFRMFPN-FJNYTKNASA-N
MW161.30 g/mol
LogP2.50
Rot. Bonds2

About 2-[2,2,5,5-tetradeuterio-4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol

2-[2,2,5,5-tetradeuterio-4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol (PubChem CID 101234616) has the molecular formula C10H18O and a molecular weight of 161.30 g/mol. Its IUPAC name is 2-[2,2,5,5-tetradeuterio-4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2,2,5,5-tetradeuterio-4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol
PubChem CID101234616
Molecular FormulaC10H18O
Molecular Weight161.30 g/mol
Exact Mass161.18
IUPAC Name2-[2,2,5,5-tetradeuterio-4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol
SMILES[2H]C([2H])([2H])C1=CC([2H])([2H])C(C(C)(C)O)CC1([2H])[2H]
InChIInChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/i1D3,5D2,6D2
InChIKeyWUOACPNHFRMFPN-FJNYTKNASA-N
XLogP2.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[2,2,5,5-tetradeuterio-4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol?
The IUPAC name of 2-[2,2,5,5-tetradeuterio-4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol (CID 101234616) is 2-[2,2,5,5-tetradeuterio-4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol.
What is the SMILES notation for 2-[2,2,5,5-tetradeuterio-4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol?
The canonical SMILES for 2-[2,2,5,5-tetradeuterio-4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol is [2H]C([2H])([2H])C1=CC([2H])([2H])C(C(C)(C)O)CC1([2H])[2H].
What is the InChIKey of 2-[2,2,5,5-tetradeuterio-4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol?
The InChIKey is WUOACPNHFRMFPN-FJNYTKNASA-N. The full InChI is InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/i1D3,5D2,6D2.
What are the key properties of 2-[2,2,5,5-tetradeuterio-4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol?
2-[2,2,5,5-tetradeuterio-4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol has a molecular weight of 161.30 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,5,5-tetradeuterio-4-(trideuteriomethyl)cyclohex-3-en-1-yl]propan-2-ol is sourced from PubChem (CID 101234616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).