1,7-dihydroxy-3,5-dimethylideneheptan-4-one

C9H14O3 — CID 87824269

IUPAC1,7-dihydroxy-3,5-dimethylideneheptan-4-one
SMILESC=C(CCO)C(=O)C(=C)CCO
InChIInChI=1S/C9H14O3/c1-7(3-5-10)9(12)8(2)4-6-11/h10-11H,1-6H2
InChIKeyBKHSPWFCLHZTRF-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.43
Rot. Bonds6

About 1,7-dihydroxy-3,5-dimethylideneheptan-4-one

1,7-dihydroxy-3,5-dimethylideneheptan-4-one (PubChem CID 87824269) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1,7-dihydroxy-3,5-dimethylideneheptan-4-one.

Molecular Properties

Compound Name1,7-dihydroxy-3,5-dimethylideneheptan-4-one
PubChem CID87824269
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1,7-dihydroxy-3,5-dimethylideneheptan-4-one
SMILESC=C(CCO)C(=O)C(=C)CCO
InChIInChI=1S/C9H14O3/c1-7(3-5-10)9(12)8(2)4-6-11/h10-11H,1-6H2
InChIKeyBKHSPWFCLHZTRF-UHFFFAOYSA-N
XLogP0.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,7-dihydroxy-3,5-dimethylideneheptan-4-one?
The IUPAC name of 1,7-dihydroxy-3,5-dimethylideneheptan-4-one (CID 87824269) is 1,7-dihydroxy-3,5-dimethylideneheptan-4-one.
What is the SMILES notation for 1,7-dihydroxy-3,5-dimethylideneheptan-4-one?
The canonical SMILES for 1,7-dihydroxy-3,5-dimethylideneheptan-4-one is C=C(CCO)C(=O)C(=C)CCO.
What is the InChIKey of 1,7-dihydroxy-3,5-dimethylideneheptan-4-one?
The InChIKey is BKHSPWFCLHZTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(3-5-10)9(12)8(2)4-6-11/h10-11H,1-6H2.
What are the key properties of 1,7-dihydroxy-3,5-dimethylideneheptan-4-one?
1,7-dihydroxy-3,5-dimethylideneheptan-4-one has a molecular weight of 170.21 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dihydroxy-3,5-dimethylideneheptan-4-one is sourced from PubChem (CID 87824269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).