2-hydroxy-2-methyl-5-propan-2-ylhept-6-en-3-one

C11H20O2 — CID 123265248

IUPAC2-hydroxy-2-methyl-5-propan-2-ylhept-6-en-3-one
SMILESC=CC(CC(=O)C(C)(C)O)C(C)C
InChIInChI=1S/C11H20O2/c1-6-9(8(2)3)7-10(12)11(4,5)13/h6,8-9,13H,1,7H2,2-5H3
InChIKeyDXHMMDINPFNQRO-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.17
Rot. Bonds5

About 2-hydroxy-2-methyl-5-propan-2-ylhept-6-en-3-one

2-hydroxy-2-methyl-5-propan-2-ylhept-6-en-3-one (PubChem CID 123265248) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-5-propan-2-ylhept-6-en-3-one.

Molecular Properties

Compound Name2-hydroxy-2-methyl-5-propan-2-ylhept-6-en-3-one
PubChem CID123265248
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2-hydroxy-2-methyl-5-propan-2-ylhept-6-en-3-one
SMILESC=CC(CC(=O)C(C)(C)O)C(C)C
InChIInChI=1S/C11H20O2/c1-6-9(8(2)3)7-10(12)11(4,5)13/h6,8-9,13H,1,7H2,2-5H3
InChIKeyDXHMMDINPFNQRO-UHFFFAOYSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.17
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-hydroxy-2-methyl-5-propan-2-ylhept-6-en-3-one?
The IUPAC name of 2-hydroxy-2-methyl-5-propan-2-ylhept-6-en-3-one (CID 123265248) is 2-hydroxy-2-methyl-5-propan-2-ylhept-6-en-3-one.
What is the SMILES notation for 2-hydroxy-2-methyl-5-propan-2-ylhept-6-en-3-one?
The canonical SMILES for 2-hydroxy-2-methyl-5-propan-2-ylhept-6-en-3-one is C=CC(CC(=O)C(C)(C)O)C(C)C.
What is the InChIKey of 2-hydroxy-2-methyl-5-propan-2-ylhept-6-en-3-one?
The InChIKey is DXHMMDINPFNQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-9(8(2)3)7-10(12)11(4,5)13/h6,8-9,13H,1,7H2,2-5H3.
What are the key properties of 2-hydroxy-2-methyl-5-propan-2-ylhept-6-en-3-one?
2-hydroxy-2-methyl-5-propan-2-ylhept-6-en-3-one has a molecular weight of 184.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-5-propan-2-ylhept-6-en-3-one is sourced from PubChem (CID 123265248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).