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

C14H22O2 — CID 536569

IUPAC2-hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexan-1-one
SMILESC=C(C)C=CC1C(C)(C)CCC(=O)C1(C)O
InChIInChI=1S/C14H22O2/c1-10(2)6-7-11-13(3,4)9-8-12(15)14(11,5)16/h6-7,11,16H,1,8-9H2,2-5H3
InChIKeyUGZKYQOKFFIKII-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.88
Rot. Bonds2

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

2-hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexan-1-one (PubChem CID 536569) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexan-1-one
PubChem CID536569
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexan-1-one
SMILESC=C(C)C=CC1C(C)(C)CCC(=O)C1(C)O
InChIInChI=1S/C14H22O2/c1-10(2)6-7-11-13(3,4)9-8-12(15)14(11,5)16/h6-7,11,16H,1,8-9H2,2-5H3
InChIKeyUGZKYQOKFFIKII-UHFFFAOYSA-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 2-hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexan-1-one?
The IUPAC name of 2-hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexan-1-one (CID 536569) is 2-hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexan-1-one.
What is the SMILES notation for 2-hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexan-1-one?
The canonical SMILES for 2-hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexan-1-one is C=C(C)C=CC1C(C)(C)CCC(=O)C1(C)O.
What is the InChIKey of 2-hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexan-1-one?
The InChIKey is UGZKYQOKFFIKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)6-7-11-13(3,4)9-8-12(15)14(11,5)16/h6-7,11,16H,1,8-9H2,2-5H3.
What are the key properties of 2-hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexan-1-one?
2-hydroxy-2,4,4-trimethyl-3-(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 2-hydroxy-2,4,4-trimethyl-3-(3-methylbuta-1,3-dienyl)cyclohexan-1-one is sourced from PubChem (CID 536569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).