6,7-dihydroxy-2-methylhept-1-en-3-one

C8H14O3 — CID 89096009

IUPAC6,7-dihydroxy-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CCC(O)CO
InChIInChI=1S/C8H14O3/c1-6(2)8(11)4-3-7(10)5-9/h7,9-10H,1,3-5H2,2H3
InChIKeyKSHYOMBUFPBLAD-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.26
Rot. Bonds5

About 6,7-dihydroxy-2-methylhept-1-en-3-one

6,7-dihydroxy-2-methylhept-1-en-3-one (PubChem CID 89096009) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 6,7-dihydroxy-2-methylhept-1-en-3-one.

Molecular Properties

Compound Name6,7-dihydroxy-2-methylhept-1-en-3-one
PubChem CID89096009
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name6,7-dihydroxy-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CCC(O)CO
InChIInChI=1S/C8H14O3/c1-6(2)8(11)4-3-7(10)5-9/h7,9-10H,1,3-5H2,2H3
InChIKeyKSHYOMBUFPBLAD-UHFFFAOYSA-N
XLogP0.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.26
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 6,7-dihydroxy-2-methylhept-1-en-3-one?
The IUPAC name of 6,7-dihydroxy-2-methylhept-1-en-3-one (CID 89096009) is 6,7-dihydroxy-2-methylhept-1-en-3-one.
What is the SMILES notation for 6,7-dihydroxy-2-methylhept-1-en-3-one?
The canonical SMILES for 6,7-dihydroxy-2-methylhept-1-en-3-one is C=C(C)C(=O)CCC(O)CO.
What is the InChIKey of 6,7-dihydroxy-2-methylhept-1-en-3-one?
The InChIKey is KSHYOMBUFPBLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(2)8(11)4-3-7(10)5-9/h7,9-10H,1,3-5H2,2H3.
What are the key properties of 6,7-dihydroxy-2-methylhept-1-en-3-one?
6,7-dihydroxy-2-methylhept-1-en-3-one has a molecular weight of 158.20 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-2-methylhept-1-en-3-one is sourced from PubChem (CID 89096009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).