ethyl 5-hydroxyhept-6-enoate

C9H16O3 — CID 73317003

IUPACethyl 5-hydroxyhept-6-enoate
SMILESC=CC(O)CCCC(=O)OCC
InChIInChI=1S/C9H16O3/c1-3-8(10)6-5-7-9(11)12-4-2/h3,8,10H,1,4-7H2,2H3
InChIKeyXRAQPBQUKLEMCD-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds6

About ethyl 5-hydroxyhept-6-enoate

ethyl 5-hydroxyhept-6-enoate (PubChem CID 73317003) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 5-hydroxyhept-6-enoate.

Molecular Properties

Compound Nameethyl 5-hydroxyhept-6-enoate
PubChem CID73317003
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 5-hydroxyhept-6-enoate
SMILESC=CC(O)CCCC(=O)OCC
InChIInChI=1S/C9H16O3/c1-3-8(10)6-5-7-9(11)12-4-2/h3,8,10H,1,4-7H2,2H3
InChIKeyXRAQPBQUKLEMCD-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 5-hydroxyhept-6-enoate?
The IUPAC name of ethyl 5-hydroxyhept-6-enoate (CID 73317003) is ethyl 5-hydroxyhept-6-enoate.
What is the SMILES notation for ethyl 5-hydroxyhept-6-enoate?
The canonical SMILES for ethyl 5-hydroxyhept-6-enoate is C=CC(O)CCCC(=O)OCC.
What is the InChIKey of ethyl 5-hydroxyhept-6-enoate?
The InChIKey is XRAQPBQUKLEMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-8(10)6-5-7-9(11)12-4-2/h3,8,10H,1,4-7H2,2H3.
What are the key properties of ethyl 5-hydroxyhept-6-enoate?
ethyl 5-hydroxyhept-6-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxyhept-6-enoate is sourced from PubChem (CID 73317003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).