(E)-2-hydroxy-2-methyldodec-4-en-3-one

C13H24O2 — CID 135083682

IUPAC(E)-2-hydroxy-2-methyldodec-4-en-3-one
SMILESCCCCCCC/C=C/C(=O)C(C)(C)O
InChIInChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-11-12(14)13(2,3)15/h10-11,15H,4-9H2,1-3H3/b11-10+
InChIKeyAPMVUUZYUDWHAD-ZHACJKMWSA-N
MW212.33 g/mol
LogP3.24
Rot. Bonds8

About (E)-2-hydroxy-2-methyldodec-4-en-3-one

(E)-2-hydroxy-2-methyldodec-4-en-3-one (PubChem CID 135083682) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (E)-2-hydroxy-2-methyldodec-4-en-3-one.

Molecular Properties

Compound Name(E)-2-hydroxy-2-methyldodec-4-en-3-one
PubChem CID135083682
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(E)-2-hydroxy-2-methyldodec-4-en-3-one
SMILESCCCCCCC/C=C/C(=O)C(C)(C)O
InChIInChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-11-12(14)13(2,3)15/h10-11,15H,4-9H2,1-3H3/b11-10+
InChIKeyAPMVUUZYUDWHAD-ZHACJKMWSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-hydroxy-2-methyldodec-4-en-3-one?
The IUPAC name of (E)-2-hydroxy-2-methyldodec-4-en-3-one (CID 135083682) is (E)-2-hydroxy-2-methyldodec-4-en-3-one.
What is the SMILES notation for (E)-2-hydroxy-2-methyldodec-4-en-3-one?
The canonical SMILES for (E)-2-hydroxy-2-methyldodec-4-en-3-one is CCCCCCC/C=C/C(=O)C(C)(C)O.
What is the InChIKey of (E)-2-hydroxy-2-methyldodec-4-en-3-one?
The InChIKey is APMVUUZYUDWHAD-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-11-12(14)13(2,3)15/h10-11,15H,4-9H2,1-3H3/b11-10+.
What are the key properties of (E)-2-hydroxy-2-methyldodec-4-en-3-one?
(E)-2-hydroxy-2-methyldodec-4-en-3-one has a molecular weight of 212.33 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxy-2-methyldodec-4-en-3-one is sourced from PubChem (CID 135083682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).