(4S)-9-phenylmethoxynon-5-yn-4-ol

C16H22O2 — CID 102048259

IUPAC(4S)-9-phenylmethoxynon-5-yn-4-ol
SMILESCCC[C@H](O)C#CCCCOCc1ccccc1
InChIInChI=1S/C16H22O2/c1-2-9-16(17)12-7-4-8-13-18-14-15-10-5-3-6-11-15/h3,5-6,10-11,16-17H,2,4,8-9,13-14H2,1H3/t16-/m0/s1
InChIKeyDPYSBFISYRWZAC-INIZCTEOSA-N
MW246.35 g/mol
LogP3.15
Rot. Bonds7

About (4S)-9-phenylmethoxynon-5-yn-4-ol

(4S)-9-phenylmethoxynon-5-yn-4-ol (PubChem CID 102048259) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (4S)-9-phenylmethoxynon-5-yn-4-ol.

Molecular Properties

Compound Name(4S)-9-phenylmethoxynon-5-yn-4-ol
PubChem CID102048259
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(4S)-9-phenylmethoxynon-5-yn-4-ol
SMILESCCC[C@H](O)C#CCCCOCc1ccccc1
InChIInChI=1S/C16H22O2/c1-2-9-16(17)12-7-4-8-13-18-14-15-10-5-3-6-11-15/h3,5-6,10-11,16-17H,2,4,8-9,13-14H2,1H3/t16-/m0/s1
InChIKeyDPYSBFISYRWZAC-INIZCTEOSA-N
XLogP3.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-9-phenylmethoxynon-5-yn-4-ol?
The IUPAC name of (4S)-9-phenylmethoxynon-5-yn-4-ol (CID 102048259) is (4S)-9-phenylmethoxynon-5-yn-4-ol.
What is the SMILES notation for (4S)-9-phenylmethoxynon-5-yn-4-ol?
The canonical SMILES for (4S)-9-phenylmethoxynon-5-yn-4-ol is CCC[C@H](O)C#CCCCOCc1ccccc1.
What is the InChIKey of (4S)-9-phenylmethoxynon-5-yn-4-ol?
The InChIKey is DPYSBFISYRWZAC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-9-16(17)12-7-4-8-13-18-14-15-10-5-3-6-11-15/h3,5-6,10-11,16-17H,2,4,8-9,13-14H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-9-phenylmethoxynon-5-yn-4-ol?
(4S)-9-phenylmethoxynon-5-yn-4-ol has a molecular weight of 246.35 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9-phenylmethoxynon-5-yn-4-ol is sourced from PubChem (CID 102048259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).