6-hydroxy-5,5-dimethylhex-1-en-3-one

C8H14O2 — CID 158112612

IUPAC6-hydroxy-5,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)CC(C)(C)CO
InChIInChI=1S/C8H14O2/c1-4-7(10)5-8(2,3)6-9/h4,9H,1,5-6H2,2-3H3
InChIKeyPESVQBMDFDHILJ-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.15
Rot. Bonds4

About 6-hydroxy-5,5-dimethylhex-1-en-3-one

6-hydroxy-5,5-dimethylhex-1-en-3-one (PubChem CID 158112612) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 6-hydroxy-5,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name6-hydroxy-5,5-dimethylhex-1-en-3-one
PubChem CID158112612
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name6-hydroxy-5,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)CC(C)(C)CO
InChIInChI=1S/C8H14O2/c1-4-7(10)5-8(2,3)6-9/h4,9H,1,5-6H2,2-3H3
InChIKeyPESVQBMDFDHILJ-UHFFFAOYSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one
CID 10725449
6-Hydroxy-5-(hydroxymethyl)hex-1-en-3-one
CID 58113086
6-Hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one
CID 58363733
6-Hydroxy-4-(2-hydroxyethyl)hex-1-en-3-one
CID 87518118
6-Hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one
CID 88527482
3-(2-Hydroxyethyl)-3-methylhex-5-en-2-one
CID 89021506
6-Hydroxy-4-methylhex-1-en-3-one
CID 118422034
4-(2-Hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione
CID 139633583
4-(2-Hydroxyethyl)hepta-1,6-diene-3,5-dione
CID 139949994
1-(3-Methyloxetan-3-yl)but-3-en-2-one
CID 139972754
4,6-Dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one
CID 154093889
5,5-Bis(hydroxymethyl)hept-1-en-3-one
CID 154383351

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5,5-dimethylhex-1-en-3-one?
The IUPAC name of 6-hydroxy-5,5-dimethylhex-1-en-3-one (CID 158112612) is 6-hydroxy-5,5-dimethylhex-1-en-3-one.
What is the SMILES notation for 6-hydroxy-5,5-dimethylhex-1-en-3-one?
The canonical SMILES for 6-hydroxy-5,5-dimethylhex-1-en-3-one is C=CC(=O)CC(C)(C)CO.
What is the InChIKey of 6-hydroxy-5,5-dimethylhex-1-en-3-one?
The InChIKey is PESVQBMDFDHILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-7(10)5-8(2,3)6-9/h4,9H,1,5-6H2,2-3H3.
What are the key properties of 6-hydroxy-5,5-dimethylhex-1-en-3-one?
6-hydroxy-5,5-dimethylhex-1-en-3-one has a molecular weight of 142.20 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 158112612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).