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'}

Analyze 6,7-dihydroxyhept-1-en-3-yl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,8-Dihydroxyoct-1-en-3-yl acetate
CID 14142035
5-Acetyloxyhept-6-enyl acetate
CID 16215000
[(2S,6R)-6-hydroxyoct-7-en-2-yl] acetate
CID 45258738
[(6R)-6-hydroxyhept-1-en-3-yl] acetate
CID 139261289
7-Acetyloxynona-1,8-dien-3-yl acetate
CID 236031
(2R,3R,4R,5S)-6-but-3-en-2-yloxyhexane-1,2,3,4,5-pentol
CID 21071825
5,6-Dihydroxyhexyl acrylate
CID 22568219
1-[5-(Hydroxymethyl)oxolan-2-yl]ethenyl prop-2-enoate
CID 67953662
[5-Acetyloxy-3-(acetyloxymethylidene)-4-hydroxyhept-6-enyl] acetate
CID 90219034
1,5,6-Trihydroxyhexan-2-yl prop-2-enoate
CID 118536925
[(4S,5R)-3,4,5,6-tetrahydroxyhexyl] prop-2-enoate
CID 140797918
4,5-Dihydroxyheptyl prop-2-enoate
CID 153935441

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).