3-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one

C14H22O2 — CID 5368927

IUPAC3-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one
SMILESC=C(C)/C=C/C1(O)C(C)C(=O)CCC1(C)C
InChIInChI=1S/C14H22O2/c1-10(2)6-9-14(16)11(3)12(15)7-8-13(14,4)5/h6,9,11,16H,1,7-8H2,2-5H3/b9-6+
InChIKeyXSVADKOLEZWKIA-RMKNXTFCSA-N
MW222.33 g/mol
LogP2.88
Rot. Bonds2

About 3-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one

3-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one (PubChem CID 5368927) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one
PubChem CID5368927
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one
SMILESC=C(C)/C=C/C1(O)C(C)C(=O)CCC1(C)C
InChIInChI=1S/C14H22O2/c1-10(2)6-9-14(16)11(3)12(15)7-8-13(14,4)5/h6,9,11,16H,1,7-8H2,2-5H3/b9-6+
InChIKeyXSVADKOLEZWKIA-RMKNXTFCSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one?
The IUPAC name of 3-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one (CID 5368927) is 3-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one.
What is the SMILES notation for 3-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one?
The canonical SMILES for 3-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one is C=C(C)/C=C/C1(O)C(C)C(=O)CCC1(C)C.
What is the InChIKey of 3-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one?
The InChIKey is XSVADKOLEZWKIA-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)6-9-14(16)11(3)12(15)7-8-13(14,4)5/h6,9,11,16H,1,7-8H2,2-5H3/b9-6+.
What are the key properties of 3-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one?
3-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one is sourced from PubChem (CID 5368927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).