(4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one

C14H16O3 — CID 71263337

IUPAC(4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one
SMILESCC#C[C@@H](CC(=O)COC)c1ccc(O)cc1
InChIInChI=1S/C14H16O3/c1-3-4-12(9-14(16)10-17-2)11-5-7-13(15)8-6-11/h5-8,12,15H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyZEYVGZCSHGHTGB-LBPRGKRZSA-N
MW232.28 g/mol
LogP2.10
Rot. Bonds5

About (4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one

(4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one (PubChem CID 71263337) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one.

Molecular Properties

Compound Name(4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one
PubChem CID71263337
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one
SMILESCC#C[C@@H](CC(=O)COC)c1ccc(O)cc1
InChIInChI=1S/C14H16O3/c1-3-4-12(9-14(16)10-17-2)11-5-7-13(15)8-6-11/h5-8,12,15H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyZEYVGZCSHGHTGB-LBPRGKRZSA-N
XLogP2.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one?
The IUPAC name of (4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one (CID 71263337) is (4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one.
What is the SMILES notation for (4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one?
The canonical SMILES for (4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one is CC#C[C@@H](CC(=O)COC)c1ccc(O)cc1.
What is the InChIKey of (4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one?
The InChIKey is ZEYVGZCSHGHTGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-4-12(9-14(16)10-17-2)11-5-7-13(15)8-6-11/h5-8,12,15H,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one?
(4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one has a molecular weight of 232.28 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one is sourced from PubChem (CID 71263337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).