8-phenylmethoxyoct-1-en-6-yne-3,5-diol

C15H18O3 — CID 10514573

IUPAC8-phenylmethoxyoct-1-en-6-yne-3,5-diol
SMILESC=CC(O)CC(O)C#CCOCc1ccccc1
InChIInChI=1S/C15H18O3/c1-2-14(16)11-15(17)9-6-10-18-12-13-7-4-3-5-8-13/h2-5,7-8,14-17H,1,10-12H2
InChIKeySPWJNUYNHYLCBV-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.50
Rot. Bonds6

About 8-phenylmethoxyoct-1-en-6-yne-3,5-diol

8-phenylmethoxyoct-1-en-6-yne-3,5-diol (PubChem CID 10514573) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 8-phenylmethoxyoct-1-en-6-yne-3,5-diol.

Molecular Properties

Compound Name8-phenylmethoxyoct-1-en-6-yne-3,5-diol
PubChem CID10514573
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name8-phenylmethoxyoct-1-en-6-yne-3,5-diol
SMILESC=CC(O)CC(O)C#CCOCc1ccccc1
InChIInChI=1S/C15H18O3/c1-2-14(16)11-15(17)9-6-10-18-12-13-7-4-3-5-8-13/h2-5,7-8,14-17H,1,10-12H2
InChIKeySPWJNUYNHYLCBV-UHFFFAOYSA-N
XLogP1.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol
CID 44557551
(3R)-6-phenylmethoxyhex-1-en-3-ol
CID 23649849
(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol
CID 56646956
6-phenylmethoxyhex-4-yne-1,2-diol
CID 56646910
7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
CID 10930944
1-phenyl-5-phenylmethoxy-2-(trifluoromethyl)pent-3-yn-1-ol
CID 85290082
4-benzhydrylidenehex-5-en-2-ynoxymethylbenzene
CID 11717281
[(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate
CID 10787611
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
ethenyl(phenylmethoxymethyl)silane
CID 154024550
(4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol
CID 23253490

Frequently Asked Questions

What is the IUPAC name of 8-phenylmethoxyoct-1-en-6-yne-3,5-diol?
The IUPAC name of 8-phenylmethoxyoct-1-en-6-yne-3,5-diol (CID 10514573) is 8-phenylmethoxyoct-1-en-6-yne-3,5-diol.
What is the SMILES notation for 8-phenylmethoxyoct-1-en-6-yne-3,5-diol?
The canonical SMILES for 8-phenylmethoxyoct-1-en-6-yne-3,5-diol is C=CC(O)CC(O)C#CCOCc1ccccc1.
What is the InChIKey of 8-phenylmethoxyoct-1-en-6-yne-3,5-diol?
The InChIKey is SPWJNUYNHYLCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-2-14(16)11-15(17)9-6-10-18-12-13-7-4-3-5-8-13/h2-5,7-8,14-17H,1,10-12H2.
What are the key properties of 8-phenylmethoxyoct-1-en-6-yne-3,5-diol?
8-phenylmethoxyoct-1-en-6-yne-3,5-diol has a molecular weight of 246.31 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenylmethoxyoct-1-en-6-yne-3,5-diol is sourced from PubChem (CID 10514573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).