methyl 3-ethyl-2-hydroxyhept-3-enoate

C10H18O3 — CID 54463637

IUPACmethyl 3-ethyl-2-hydroxyhept-3-enoate
SMILESCCCC=C(CC)C(O)C(=O)OC
InChIInChI=1S/C10H18O3/c1-4-6-7-8(5-2)9(11)10(12)13-3/h7,9,11H,4-6H2,1-3H3
InChIKeyXDIVEPBAXRPGKD-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds5

About methyl 3-ethyl-2-hydroxyhept-3-enoate

methyl 3-ethyl-2-hydroxyhept-3-enoate (PubChem CID 54463637) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl 3-ethyl-2-hydroxyhept-3-enoate.

Molecular Properties

Compound Namemethyl 3-ethyl-2-hydroxyhept-3-enoate
PubChem CID54463637
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl 3-ethyl-2-hydroxyhept-3-enoate
SMILESCCCC=C(CC)C(O)C(=O)OC
InChIInChI=1S/C10H18O3/c1-4-6-7-8(5-2)9(11)10(12)13-3/h7,9,11H,4-6H2,1-3H3
InChIKeyXDIVEPBAXRPGKD-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.66
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 methyl 3-ethyl-2-hydroxyhept-3-enoate?
The IUPAC name of methyl 3-ethyl-2-hydroxyhept-3-enoate (CID 54463637) is methyl 3-ethyl-2-hydroxyhept-3-enoate.
What is the SMILES notation for methyl 3-ethyl-2-hydroxyhept-3-enoate?
The canonical SMILES for methyl 3-ethyl-2-hydroxyhept-3-enoate is CCCC=C(CC)C(O)C(=O)OC.
What is the InChIKey of methyl 3-ethyl-2-hydroxyhept-3-enoate?
The InChIKey is XDIVEPBAXRPGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-6-7-8(5-2)9(11)10(12)13-3/h7,9,11H,4-6H2,1-3H3.
What are the key properties of methyl 3-ethyl-2-hydroxyhept-3-enoate?
methyl 3-ethyl-2-hydroxyhept-3-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-2-hydroxyhept-3-enoate is sourced from PubChem (CID 54463637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).