3,4-dihydroxy-3-(hydroxymethyl)hept-6-en-2-one

C8H14O4 — CID 87136118

IUPAC3,4-dihydroxy-3-(hydroxymethyl)hept-6-en-2-one
SMILESC=CCC(O)C(O)(CO)C(C)=O
InChIInChI=1S/C8H14O4/c1-3-4-7(11)8(12,5-9)6(2)10/h3,7,9,11-12H,1,4-5H2,2H3
InChIKeyKZUCOJSZNWWVCX-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.76
Rot. Bonds5

About 3,4-dihydroxy-3-(hydroxymethyl)hept-6-en-2-one

3,4-dihydroxy-3-(hydroxymethyl)hept-6-en-2-one (PubChem CID 87136118) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 3,4-dihydroxy-3-(hydroxymethyl)hept-6-en-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-3-(hydroxymethyl)hept-6-en-2-one
PubChem CID87136118
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name3,4-dihydroxy-3-(hydroxymethyl)hept-6-en-2-one
SMILESC=CCC(O)C(O)(CO)C(C)=O
InChIInChI=1S/C8H14O4/c1-3-4-7(11)8(12,5-9)6(2)10/h3,7,9,11-12H,1,4-5H2,2H3
InChIKeyKZUCOJSZNWWVCX-UHFFFAOYSA-N
XLogP-0.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-3-(hydroxymethyl)hept-6-en-2-one?
The IUPAC name of 3,4-dihydroxy-3-(hydroxymethyl)hept-6-en-2-one (CID 87136118) is 3,4-dihydroxy-3-(hydroxymethyl)hept-6-en-2-one.
What is the SMILES notation for 3,4-dihydroxy-3-(hydroxymethyl)hept-6-en-2-one?
The canonical SMILES for 3,4-dihydroxy-3-(hydroxymethyl)hept-6-en-2-one is C=CCC(O)C(O)(CO)C(C)=O.
What is the InChIKey of 3,4-dihydroxy-3-(hydroxymethyl)hept-6-en-2-one?
The InChIKey is KZUCOJSZNWWVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-3-4-7(11)8(12,5-9)6(2)10/h3,7,9,11-12H,1,4-5H2,2H3.
What are the key properties of 3,4-dihydroxy-3-(hydroxymethyl)hept-6-en-2-one?
3,4-dihydroxy-3-(hydroxymethyl)hept-6-en-2-one has a molecular weight of 174.20 g/mol, XLogP of -0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-3-(hydroxymethyl)hept-6-en-2-one is sourced from PubChem (CID 87136118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).