4-(1-hydroxy-2-methylpropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C14H22O2 — CID 70523099

IUPAC4-(1-hydroxy-2-methylpropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=CC1C(O)C(C)C
InChIInChI=1S/C14H22O2/c1-8(2)11-7-13(15)10(5)6-12(11)14(16)9(3)4/h6,9,11-12,14,16H,1,7H2,2-5H3
InChIKeyCFDNLOHNMSHQFR-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.73
Rot. Bonds3

About 4-(1-hydroxy-2-methylpropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

4-(1-hydroxy-2-methylpropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 70523099) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-(1-hydroxy-2-methylpropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(1-hydroxy-2-methylpropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID70523099
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4-(1-hydroxy-2-methylpropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=CC1C(O)C(C)C
InChIInChI=1S/C14H22O2/c1-8(2)11-7-13(15)10(5)6-12(11)14(16)9(3)4/h6,9,11-12,14,16H,1,7H2,2-5H3
InChIKeyCFDNLOHNMSHQFR-UHFFFAOYSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(1-hydroxy-2-methylpropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 4-(1-hydroxy-2-methylpropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 70523099) is 4-(1-hydroxy-2-methylpropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 4-(1-hydroxy-2-methylpropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 4-(1-hydroxy-2-methylpropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)C1CC(=O)C(C)=CC1C(O)C(C)C.
What is the InChIKey of 4-(1-hydroxy-2-methylpropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is CFDNLOHNMSHQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-8(2)11-7-13(15)10(5)6-12(11)14(16)9(3)4/h6,9,11-12,14,16H,1,7H2,2-5H3.
What are the key properties of 4-(1-hydroxy-2-methylpropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
4-(1-hydroxy-2-methylpropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-2-methylpropyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 70523099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).