5-hydroxy-6-methylhept-1-en-3-one

C8H14O2 — CID 10606842

IUPAC5-hydroxy-6-methylhept-1-en-3-one
SMILESC=CC(=O)CC(O)C(C)C
InChIInChI=1S/C8H14O2/c1-4-7(9)5-8(10)6(2)3/h4,6,8,10H,1,5H2,2-3H3
InChIKeyHFFUNUWBTHIPIW-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.15
Rot. Bonds4

About 5-hydroxy-6-methylhept-1-en-3-one

5-hydroxy-6-methylhept-1-en-3-one (PubChem CID 10606842) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 5-hydroxy-6-methylhept-1-en-3-one.

Molecular Properties

Compound Name5-hydroxy-6-methylhept-1-en-3-one
PubChem CID10606842
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name5-hydroxy-6-methylhept-1-en-3-one
SMILESC=CC(=O)CC(O)C(C)C
InChIInChI=1S/C8H14O2/c1-4-7(9)5-8(10)6(2)3/h4,6,8,10H,1,5H2,2-3H3
InChIKeyHFFUNUWBTHIPIW-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

5,6,6-trimethylhept-1-en-3-one
CID 114982432
5-aminohex-1-en-3-one
CID 116555878
prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate
CID 11073867
5-hydroxyhepta-1,6-dien-3-one
CID 157461743
(5R)-5-methylnona-1,8-dien-3-one
CID 10582957
(5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one
CID 131230041
5,9-dimethyldeca-1,8-dien-3-one
CID 85299318
5-hydroxyhexacos-1-en-3-one
CID 10430764
1-propan-2-yloxybut-3-en-2-one
CID 105110955
6-(2-methoxyethoxy)-5-methylhex-1-en-3-one
CID 158126506
5-(2,6-dimethylcyclohexyl)hex-1-en-3-one
CID 143986956
methyl 5-hydroxy-6-methyl-3-oxoheptanoate
CID 11171452

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-methylhept-1-en-3-one?
The IUPAC name of 5-hydroxy-6-methylhept-1-en-3-one (CID 10606842) is 5-hydroxy-6-methylhept-1-en-3-one.
What is the SMILES notation for 5-hydroxy-6-methylhept-1-en-3-one?
The canonical SMILES for 5-hydroxy-6-methylhept-1-en-3-one is C=CC(=O)CC(O)C(C)C.
What is the InChIKey of 5-hydroxy-6-methylhept-1-en-3-one?
The InChIKey is HFFUNUWBTHIPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-7(9)5-8(10)6(2)3/h4,6,8,10H,1,5H2,2-3H3.
What are the key properties of 5-hydroxy-6-methylhept-1-en-3-one?
5-hydroxy-6-methylhept-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 5-hydroxy-6-methylhept-1-en-3-one is sourced from PubChem (CID 10606842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).