2,5-dihydroxy-5-methyloct-7-en-3-one

C9H16O3 — CID 87378107

IUPAC2,5-dihydroxy-5-methyloct-7-en-3-one
SMILESC=CCC(C)(O)CC(=O)C(C)O
InChIInChI=1S/C9H16O3/c1-4-5-9(3,12)6-8(11)7(2)10/h4,7,10,12H,1,5-6H2,2-3H3
InChIKeyCKGCPHHKWSZYEU-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.65
Rot. Bonds5

About 2,5-dihydroxy-5-methyloct-7-en-3-one

2,5-dihydroxy-5-methyloct-7-en-3-one (PubChem CID 87378107) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2,5-dihydroxy-5-methyloct-7-en-3-one.

Molecular Properties

Compound Name2,5-dihydroxy-5-methyloct-7-en-3-one
PubChem CID87378107
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2,5-dihydroxy-5-methyloct-7-en-3-one
SMILESC=CCC(C)(O)CC(=O)C(C)O
InChIInChI=1S/C9H16O3/c1-4-5-9(3,12)6-8(11)7(2)10/h4,7,10,12H,1,5-6H2,2-3H3
InChIKeyCKGCPHHKWSZYEU-UHFFFAOYSA-N
XLogP0.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,7S)-4,7-dimethyldeca-1,9-diene-4,7-diol
CID 92533073
3,6-dihydroxy-3-methylheptane-2,5-dione
CID 91126378
(3R)-3-[(1R)-1-hydroxyethyl]-3-methylhex-5-en-2-one
CID 131227901
4-amino-3-methylhept-6-ene-2,3,4-triol
CID 87816795
5-hydroxy-2,4,4-trimethyl-5-prop-2-enyloct-7-en-3-one
CID 44720477
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650
1-amino-2-methylpent-4-en-2-ol;hydrochloride
CID 134542347
2-methyl-1-methylsulfanylpent-4-en-2-ol
CID 13218065
2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid
CID 18760901
(4S)-4-methylhept-6-ene-1,4-diol
CID 10464446
4,7-dimethylocta-1,6-dien-4-ol
CID 537672

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-5-methyloct-7-en-3-one?
The IUPAC name of 2,5-dihydroxy-5-methyloct-7-en-3-one (CID 87378107) is 2,5-dihydroxy-5-methyloct-7-en-3-one.
What is the SMILES notation for 2,5-dihydroxy-5-methyloct-7-en-3-one?
The canonical SMILES for 2,5-dihydroxy-5-methyloct-7-en-3-one is C=CCC(C)(O)CC(=O)C(C)O.
What is the InChIKey of 2,5-dihydroxy-5-methyloct-7-en-3-one?
The InChIKey is CKGCPHHKWSZYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-9(3,12)6-8(11)7(2)10/h4,7,10,12H,1,5-6H2,2-3H3.
What are the key properties of 2,5-dihydroxy-5-methyloct-7-en-3-one?
2,5-dihydroxy-5-methyloct-7-en-3-one has a molecular weight of 172.22 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-5-methyloct-7-en-3-one is sourced from PubChem (CID 87378107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).