ethyl 2,2-dihydroxyhept-6-enoate

C9H16O4 — CID 87572216

IUPACethyl 2,2-dihydroxyhept-6-enoate
SMILESC=CCCCC(O)(O)C(=O)OCC
InChIInChI=1S/C9H16O4/c1-3-5-6-7-9(11,12)8(10)13-4-2/h3,11-12H,1,4-7H2,2H3
InChIKeyJUROBSIQARVDNX-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.59
Rot. Bonds6

About ethyl 2,2-dihydroxyhept-6-enoate

ethyl 2,2-dihydroxyhept-6-enoate (PubChem CID 87572216) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl 2,2-dihydroxyhept-6-enoate.

Molecular Properties

Compound Nameethyl 2,2-dihydroxyhept-6-enoate
PubChem CID87572216
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl 2,2-dihydroxyhept-6-enoate
SMILESC=CCCCC(O)(O)C(=O)OCC
InChIInChI=1S/C9H16O4/c1-3-5-6-7-9(11,12)8(10)13-4-2/h3,11-12H,1,4-7H2,2H3
InChIKeyJUROBSIQARVDNX-UHFFFAOYSA-N
XLogP0.59
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 ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dihydroxyhept-6-enoate?
The IUPAC name of ethyl 2,2-dihydroxyhept-6-enoate (CID 87572216) is ethyl 2,2-dihydroxyhept-6-enoate.
What is the SMILES notation for ethyl 2,2-dihydroxyhept-6-enoate?
The canonical SMILES for ethyl 2,2-dihydroxyhept-6-enoate is C=CCCCC(O)(O)C(=O)OCC.
What is the InChIKey of ethyl 2,2-dihydroxyhept-6-enoate?
The InChIKey is JUROBSIQARVDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-5-6-7-9(11,12)8(10)13-4-2/h3,11-12H,1,4-7H2,2H3.
What are the key properties of ethyl 2,2-dihydroxyhept-6-enoate?
ethyl 2,2-dihydroxyhept-6-enoate has a molecular weight of 188.22 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dihydroxyhept-6-enoate is sourced from PubChem (CID 87572216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).