2-hydroxy-2,5-dimethylhex-5-en-3-one

C8H14O2 — CID 103847177

IUPAC2-hydroxy-2,5-dimethylhex-5-en-3-one
SMILESC=C(C)CC(=O)C(C)(C)O
InChIInChI=1S/C8H14O2/c1-6(2)5-7(9)8(3,4)10/h10H,1,5H2,2-4H3
InChIKeyCUZCEEUDYZMKDE-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.29
Rot. Bonds3

About 2-hydroxy-2,5-dimethylhex-5-en-3-one

2-hydroxy-2,5-dimethylhex-5-en-3-one (PubChem CID 103847177) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-hydroxy-2,5-dimethylhex-5-en-3-one.

Molecular Properties

Compound Name2-hydroxy-2,5-dimethylhex-5-en-3-one
PubChem CID103847177
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2-hydroxy-2,5-dimethylhex-5-en-3-one
SMILESC=C(C)CC(=O)C(C)(C)O
InChIInChI=1S/C8H14O2/c1-6(2)5-7(9)8(3,4)10/h10H,1,5H2,2-4H3
InChIKeyCUZCEEUDYZMKDE-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-5-ethyl-2-methylhept-1-en-4-one
CID 116592784
2,5-dimethyl-2-methylsulfonylhex-5-en-3-one
CID 115780389
2,5-dimethylhexa-1,5-dien-3-one
CID 20789946
methyl (2R)-2-hydroxy-2,4-dimethylpent-4-enoate
CID 177459187
5-amino-2,6,6-trimethylhept-1-en-4-one
CID 116611540
2,5,6-trimethylhept-1-en-4-one
CID 115780430
4-methyl-2-methylidenepent-4-enoic acid
CID 22011124
2,5-dimethyl-2-piperidin-3-ylhex-5-en-3-one
CID 116611253
(2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid
CID 125475640
5-ethyl-2-methyl-5-phenylhept-1-en-4-one
CID 79179964
3-methylbut-3-enamide;molecular hydrogen
CID 153357956
2,2,6,6-tetramethyl-5-methylideneheptan-3-one
CID 89173069

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,5-dimethylhex-5-en-3-one?
The IUPAC name of 2-hydroxy-2,5-dimethylhex-5-en-3-one (CID 103847177) is 2-hydroxy-2,5-dimethylhex-5-en-3-one.
What is the SMILES notation for 2-hydroxy-2,5-dimethylhex-5-en-3-one?
The canonical SMILES for 2-hydroxy-2,5-dimethylhex-5-en-3-one is C=C(C)CC(=O)C(C)(C)O.
What is the InChIKey of 2-hydroxy-2,5-dimethylhex-5-en-3-one?
The InChIKey is CUZCEEUDYZMKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-6(2)5-7(9)8(3,4)10/h10H,1,5H2,2-4H3.
What are the key properties of 2-hydroxy-2,5-dimethylhex-5-en-3-one?
2-hydroxy-2,5-dimethylhex-5-en-3-one has a molecular weight of 142.20 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,5-dimethylhex-5-en-3-one is sourced from PubChem (CID 103847177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).