6,7-dihydroxyhept-1-en-3-yl acetate

C9H16O4 — CID 14142027

IUPAC6,7-dihydroxyhept-1-en-3-yl acetate
SMILESC=CC(CCC(O)CO)OC(C)=O
InChIInChI=1S/C9H16O4/c1-3-9(13-7(2)11)5-4-8(12)6-10/h3,8-10,12H,1,4-6H2,2H3
InChIKeyVVGFVGCMPRTVHB-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.24
Rot. Bonds6

About 6,7-dihydroxyhept-1-en-3-yl acetate

6,7-dihydroxyhept-1-en-3-yl acetate (PubChem CID 14142027) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 6,7-dihydroxyhept-1-en-3-yl acetate.

Molecular Properties

Compound Name6,7-dihydroxyhept-1-en-3-yl acetate
PubChem CID14142027
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name6,7-dihydroxyhept-1-en-3-yl acetate
SMILESC=CC(CCC(O)CO)OC(C)=O
InChIInChI=1S/C9H16O4/c1-3-9(13-7(2)11)5-4-8(12)6-10/h3,8-10,12H,1,4-6H2,2H3
InChIKeyVVGFVGCMPRTVHB-UHFFFAOYSA-N
XLogP0.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.24
H-Bond Donors ≤ 52
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 6,7-dihydroxyhept-1-en-3-yl acetate?
The IUPAC name of 6,7-dihydroxyhept-1-en-3-yl acetate (CID 14142027) is 6,7-dihydroxyhept-1-en-3-yl acetate.
What is the SMILES notation for 6,7-dihydroxyhept-1-en-3-yl acetate?
The canonical SMILES for 6,7-dihydroxyhept-1-en-3-yl acetate is C=CC(CCC(O)CO)OC(C)=O.
What is the InChIKey of 6,7-dihydroxyhept-1-en-3-yl acetate?
The InChIKey is VVGFVGCMPRTVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-9(13-7(2)11)5-4-8(12)6-10/h3,8-10,12H,1,4-6H2,2H3.
What are the key properties of 6,7-dihydroxyhept-1-en-3-yl acetate?
6,7-dihydroxyhept-1-en-3-yl acetate has a molecular weight of 188.22 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxyhept-1-en-3-yl acetate is sourced from PubChem (CID 14142027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).