2-(hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one

C14H22O2 — CID 11183657

IUPAC2-(hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one
SMILESCC(C)=CCCC1(C)CC=C(CO)C(=O)C1
InChIInChI=1S/C14H22O2/c1-11(2)5-4-7-14(3)8-6-12(10-15)13(16)9-14/h5-6,15H,4,7-10H2,1-3H3
InChIKeyRBEHDIGDXAZEFN-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.02
Rot. Bonds4

About 2-(hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one

2-(hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one (PubChem CID 11183657) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one
PubChem CID11183657
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-(hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one
SMILESCC(C)=CCCC1(C)CC=C(CO)C(=O)C1
InChIInChI=1S/C14H22O2/c1-11(2)5-4-7-14(3)8-6-12(10-15)13(16)9-14/h5-6,15H,4,7-10H2,1-3H3
InChIKeyRBEHDIGDXAZEFN-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.02
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 2-(hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one?
The IUPAC name of 2-(hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one (CID 11183657) is 2-(hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one is CC(C)=CCCC1(C)CC=C(CO)C(=O)C1.
What is the InChIKey of 2-(hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one?
The InChIKey is RBEHDIGDXAZEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-11(2)5-4-7-14(3)8-6-12(10-15)13(16)9-14/h5-6,15H,4,7-10H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one?
2-(hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11183657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).