ethyl 6,7-dihydroxyhept-4-enoate

C9H16O4 — CID 53423872

IUPACethyl 6,7-dihydroxyhept-4-enoate
SMILESCCOC(=O)CCC=CC(O)CO
InChIInChI=1S/C9H16O4/c1-2-13-9(12)6-4-3-5-8(11)7-10/h3,5,8,10-11H,2,4,6-7H2,1H3
InChIKeyHCBPOHZCDJKMPJ-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.24
Rot. Bonds6

About ethyl 6,7-dihydroxyhept-4-enoate

ethyl 6,7-dihydroxyhept-4-enoate (PubChem CID 53423872) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl 6,7-dihydroxyhept-4-enoate.

Molecular Properties

Compound Nameethyl 6,7-dihydroxyhept-4-enoate
PubChem CID53423872
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl 6,7-dihydroxyhept-4-enoate
SMILESCCOC(=O)CCC=CC(O)CO
InChIInChI=1S/C9H16O4/c1-2-13-9(12)6-4-3-5-8(11)7-10/h3,5,8,10-11H,2,4,6-7H2,1H3
InChIKeyHCBPOHZCDJKMPJ-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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Related Compounds

ethyl 6-chlorohept-4-enoate
CID 71371400
ethyl tetradeca-4,8,12-trienoate
CID 141176666
ethyl 16-hydroxynonadec-14-enoate
CID 86215773
ethyl (E)-10-hydroxydec-4-enoate
CID 11344916
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
ethyl 3-hydroxypropanoate;propane-1,2,3-triol
CID 161267681
ethyl (E)-tridec-4-enoate
CID 10944557
ethyl (E)-5-cyanopent-4-enoate
CID 14041139
[(Z,4S)-4,5-dihydroxypent-2-enyl] acetate
CID 11040986
ethyl pent-4-enoate;dihydrochloride
CID 175912482
ethyl 3-hydroxypropanoate
CID 160663371
ethyl (Z)-7-hydroxyhept-5-enoate
CID 10797277

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dihydroxyhept-4-enoate?
The IUPAC name of ethyl 6,7-dihydroxyhept-4-enoate (CID 53423872) is ethyl 6,7-dihydroxyhept-4-enoate.
What is the SMILES notation for ethyl 6,7-dihydroxyhept-4-enoate?
The canonical SMILES for ethyl 6,7-dihydroxyhept-4-enoate is CCOC(=O)CCC=CC(O)CO.
What is the InChIKey of ethyl 6,7-dihydroxyhept-4-enoate?
The InChIKey is HCBPOHZCDJKMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-2-13-9(12)6-4-3-5-8(11)7-10/h3,5,8,10-11H,2,4,6-7H2,1H3.
What are the key properties of ethyl 6,7-dihydroxyhept-4-enoate?
ethyl 6,7-dihydroxyhept-4-enoate 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 ethyl 6,7-dihydroxyhept-4-enoate is sourced from PubChem (CID 53423872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).