methyl 2,3-dihydroxyhept-6-enoate

C8H14O4 — CID 174340687

IUPACmethyl 2,3-dihydroxyhept-6-enoate
SMILESC=CCCC(O)C(O)C(=O)OC
InChIInChI=1S/C8H14O4/c1-3-4-5-6(9)7(10)8(11)12-2/h3,6-7,9-10H,1,4-5H2,2H3
InChIKeyNJFDXAPDHBZIOI-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.15
Rot. Bonds5

About methyl 2,3-dihydroxyhept-6-enoate

methyl 2,3-dihydroxyhept-6-enoate (PubChem CID 174340687) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl 2,3-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxyhept-6-enoate
PubChem CID174340687
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl 2,3-dihydroxyhept-6-enoate
SMILESC=CCCC(O)C(O)C(=O)OC
InChIInChI=1S/C8H14O4/c1-3-4-5-6(9)7(10)8(11)12-2/h3,6-7,9-10H,1,4-5H2,2H3
InChIKeyNJFDXAPDHBZIOI-UHFFFAOYSA-N
XLogP-0.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.15
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 methyl 2,3-dihydroxyhept-6-enoate?
The IUPAC name of methyl 2,3-dihydroxyhept-6-enoate (CID 174340687) is methyl 2,3-dihydroxyhept-6-enoate.
What is the SMILES notation for methyl 2,3-dihydroxyhept-6-enoate?
The canonical SMILES for methyl 2,3-dihydroxyhept-6-enoate is C=CCCC(O)C(O)C(=O)OC.
What is the InChIKey of methyl 2,3-dihydroxyhept-6-enoate?
The InChIKey is NJFDXAPDHBZIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-3-4-5-6(9)7(10)8(11)12-2/h3,6-7,9-10H,1,4-5H2,2H3.
What are the key properties of methyl 2,3-dihydroxyhept-6-enoate?
methyl 2,3-dihydroxyhept-6-enoate has a molecular weight of 174.20 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxyhept-6-enoate is sourced from PubChem (CID 174340687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).