1-phenoxyhept-6-yn-3-ol

C13H16O2 — CID 63657279

IUPAC1-phenoxyhept-6-yn-3-ol
SMILESC#CCCC(O)CCOc1ccccc1
InChIInChI=1S/C13H16O2/c1-2-3-7-12(14)10-11-15-13-8-5-4-6-9-13/h1,4-6,8-9,12,14H,3,7,10-11H2
InChIKeyBEVJNEOIWJPFHZ-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.23
Rot. Bonds6

About 1-phenoxyhept-6-yn-3-ol

1-phenoxyhept-6-yn-3-ol (PubChem CID 63657279) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-phenoxyhept-6-yn-3-ol.

Molecular Properties

Compound Name1-phenoxyhept-6-yn-3-ol
PubChem CID63657279
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-phenoxyhept-6-yn-3-ol
SMILESC#CCCC(O)CCOc1ccccc1
InChIInChI=1S/C13H16O2/c1-2-3-7-12(14)10-11-15-13-8-5-4-6-9-13/h1,4-6,8-9,12,14H,3,7,10-11H2
InChIKeyBEVJNEOIWJPFHZ-UHFFFAOYSA-N
XLogP2.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,5-diphenoxypentan-3-ol
CID 5314309
(3R)-1-phenoxyhexan-3-ol
CID 102063151
1-phenylhept-6-yn-3-ol
CID 63657298
6-phenoxyhexane-1,3-diol
CID 71343394
1-(4-chlorophenyl)-4-phenoxybutan-2-ol
CID 60798401
1-phenoxyhex-5-yn-3-ylhydrazine
CID 105191454
1-(2-bromophenyl)-4-phenoxybutan-2-ol
CID 60798661
(1S)-1-phenylpent-4-yn-1-ol
CID 174532036
ethane;prop-2-ynoxybenzene
CID 144946264
(2R)-1-phenoxybut-3-yn-2-ol
CID 11094952
1-(3,4-difluorophenyl)-4-phenoxybutan-2-ol
CID 82920706
1-(3-chlorophenyl)-4-phenoxybutan-2-ol
CID 60798521

Frequently Asked Questions

What is the IUPAC name of 1-phenoxyhept-6-yn-3-ol?
The IUPAC name of 1-phenoxyhept-6-yn-3-ol (CID 63657279) is 1-phenoxyhept-6-yn-3-ol.
What is the SMILES notation for 1-phenoxyhept-6-yn-3-ol?
The canonical SMILES for 1-phenoxyhept-6-yn-3-ol is C#CCCC(O)CCOc1ccccc1.
What is the InChIKey of 1-phenoxyhept-6-yn-3-ol?
The InChIKey is BEVJNEOIWJPFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-3-7-12(14)10-11-15-13-8-5-4-6-9-13/h1,4-6,8-9,12,14H,3,7,10-11H2.
What are the key properties of 1-phenoxyhept-6-yn-3-ol?
1-phenoxyhept-6-yn-3-ol has a molecular weight of 204.27 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxyhept-6-yn-3-ol is sourced from PubChem (CID 63657279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).