methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate

C15H18O4 — CID 135066038

IUPACmethyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate
SMILESCOC(=O)C[C@@H](O)C#CCCOCc1ccccc1
InChIInChI=1S/C15H18O4/c1-18-15(17)11-14(16)9-5-6-10-19-12-13-7-3-2-4-8-13/h2-4,7-8,14,16H,6,10-12H2,1H3/t14-/m0/s1
InChIKeyLSNCXNSEZASDGU-AWEZNQCLSA-N
MW262.31 g/mol
LogP1.52
Rot. Bonds6

About methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate

methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate (PubChem CID 135066038) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate.

Molecular Properties

Compound Namemethyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate
PubChem CID135066038
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate
SMILESCOC(=O)C[C@@H](O)C#CCCOCc1ccccc1
InChIInChI=1S/C15H18O4/c1-18-15(17)11-14(16)9-5-6-10-19-12-13-7-3-2-4-8-13/h2-4,7-8,14,16H,6,10-12H2,1H3/t14-/m0/s1
InChIKeyLSNCXNSEZASDGU-AWEZNQCLSA-N
XLogP1.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride
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methyl 1-(4-phenylmethoxybut-1-ynyl)cyclobutane-1-carboxylate
CID 102349340
methyl 8-phenylmethoxyoctanoate
CID 562206
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
methyl 3-oxo-4-phenylmethoxybutanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate?
The IUPAC name of methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate (CID 135066038) is methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate.
What is the SMILES notation for methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate?
The canonical SMILES for methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate is COC(=O)C[C@@H](O)C#CCCOCc1ccccc1.
What is the InChIKey of methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate?
The InChIKey is LSNCXNSEZASDGU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18O4/c1-18-15(17)11-14(16)9-5-6-10-19-12-13-7-3-2-4-8-13/h2-4,7-8,14,16H,6,10-12H2,1H3/t14-/m0/s1.
What are the key properties of methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate?
methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate has a molecular weight of 262.31 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate is sourced from PubChem (CID 135066038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).