methyl 2-hydroxy-3-prop-1-enylideneheptanoate

C11H18O3 — CID 14791719

IUPACmethyl 2-hydroxy-3-prop-1-enylideneheptanoate
SMILESCC=C=C(CCCC)C(O)C(=O)OC
InChIInChI=1S/C11H18O3/c1-4-6-8-9(7-5-2)10(12)11(13)14-3/h5,10,12H,4,6,8H2,1-3H3
InChIKeyYBXBVTLGVJKYRT-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.81
Rot. Bonds5

About methyl 2-hydroxy-3-prop-1-enylideneheptanoate

methyl 2-hydroxy-3-prop-1-enylideneheptanoate (PubChem CID 14791719) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-hydroxy-3-prop-1-enylideneheptanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-prop-1-enylideneheptanoate
PubChem CID14791719
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-hydroxy-3-prop-1-enylideneheptanoate
SMILESCC=C=C(CCCC)C(O)C(=O)OC
InChIInChI=1S/C11H18O3/c1-4-6-8-9(7-5-2)10(12)11(13)14-3/h5,10,12H,4,6,8H2,1-3H3
InChIKeyYBXBVTLGVJKYRT-UHFFFAOYSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-prop-1-enylideneheptanoate?
The IUPAC name of methyl 2-hydroxy-3-prop-1-enylideneheptanoate (CID 14791719) is methyl 2-hydroxy-3-prop-1-enylideneheptanoate.
What is the SMILES notation for methyl 2-hydroxy-3-prop-1-enylideneheptanoate?
The canonical SMILES for methyl 2-hydroxy-3-prop-1-enylideneheptanoate is CC=C=C(CCCC)C(O)C(=O)OC.
What is the InChIKey of methyl 2-hydroxy-3-prop-1-enylideneheptanoate?
The InChIKey is YBXBVTLGVJKYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-6-8-9(7-5-2)10(12)11(13)14-3/h5,10,12H,4,6,8H2,1-3H3.
What are the key properties of methyl 2-hydroxy-3-prop-1-enylideneheptanoate?
methyl 2-hydroxy-3-prop-1-enylideneheptanoate has a molecular weight of 198.26 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-prop-1-enylideneheptanoate is sourced from PubChem (CID 14791719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).