methyl (E,5R)-5-hydroxy-3-prop-1-ynylhept-2-enoate

C11H16O3 — CID 138969558

IUPACmethyl (E,5R)-5-hydroxy-3-prop-1-ynylhept-2-enoate
SMILESCC#C/C(=C/C(=O)OC)C[C@H](O)CC
InChIInChI=1S/C11H16O3/c1-4-6-9(7-10(12)5-2)8-11(13)14-3/h8,10,12H,5,7H2,1-3H3/b9-8-/t10-/m1/s1
InChIKeyZPZIWXNEHFZXIG-HSTULFTRSA-N
MW196.25 g/mol
LogP1.27
Rot. Bonds4

About methyl (E,5R)-5-hydroxy-3-prop-1-ynylhept-2-enoate

methyl (E,5R)-5-hydroxy-3-prop-1-ynylhept-2-enoate (PubChem CID 138969558) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (E,5R)-5-hydroxy-3-prop-1-ynylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,5R)-5-hydroxy-3-prop-1-ynylhept-2-enoate
PubChem CID138969558
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (E,5R)-5-hydroxy-3-prop-1-ynylhept-2-enoate
SMILESCC#C/C(=C/C(=O)OC)C[C@H](O)CC
InChIInChI=1S/C11H16O3/c1-4-6-9(7-10(12)5-2)8-11(13)14-3/h8,10,12H,5,7H2,1-3H3/b9-8-/t10-/m1/s1
InChIKeyZPZIWXNEHFZXIG-HSTULFTRSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5R)-5-hydroxy-3-prop-1-ynylhept-2-enoate?
The IUPAC name of methyl (E,5R)-5-hydroxy-3-prop-1-ynylhept-2-enoate (CID 138969558) is methyl (E,5R)-5-hydroxy-3-prop-1-ynylhept-2-enoate.
What is the SMILES notation for methyl (E,5R)-5-hydroxy-3-prop-1-ynylhept-2-enoate?
The canonical SMILES for methyl (E,5R)-5-hydroxy-3-prop-1-ynylhept-2-enoate is CC#C/C(=C/C(=O)OC)C[C@H](O)CC.
What is the InChIKey of methyl (E,5R)-5-hydroxy-3-prop-1-ynylhept-2-enoate?
The InChIKey is ZPZIWXNEHFZXIG-HSTULFTRSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-6-9(7-10(12)5-2)8-11(13)14-3/h8,10,12H,5,7H2,1-3H3/b9-8-/t10-/m1/s1.
What are the key properties of methyl (E,5R)-5-hydroxy-3-prop-1-ynylhept-2-enoate?
methyl (E,5R)-5-hydroxy-3-prop-1-ynylhept-2-enoate has a molecular weight of 196.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5R)-5-hydroxy-3-prop-1-ynylhept-2-enoate is sourced from PubChem (CID 138969558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).