6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate

C17H19O4- — CID 19883149

IUPAC6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate
SMILESO=C([O-])CCCC#Cc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C17H20O4/c18-16(19)7-3-1-2-6-14-9-11-15(12-10-14)21-17-8-4-5-13-20-17/h9-12,17H,1,3-5,7-8,13H2,(H,18,19)/p-1
InChIKeyLAJBHCHVOZLGQR-UHFFFAOYSA-M
MW287.34 g/mol
LogP1.86
Rot. Bonds5

About 6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate

6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate (PubChem CID 19883149) has the molecular formula C17H19O4- and a molecular weight of 287.34 g/mol. Its IUPAC name is 6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate.

Molecular Properties

Compound Name6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate
PubChem CID19883149
Molecular FormulaC17H19O4-
Molecular Weight287.34 g/mol
Exact Mass287.13
IUPAC Name6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate
SMILESO=C([O-])CCCC#Cc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C17H20O4/c18-16(19)7-3-1-2-6-14-9-11-15(12-10-14)21-17-8-4-5-13-20-17/h9-12,17H,1,3-5,7-8,13H2,(H,18,19)/p-1
InChIKeyLAJBHCHVOZLGQR-UHFFFAOYSA-M
XLogP1.86
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.86
H-Bond Donors ≤ 50
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

4-(oxan-2-yloxy)benzoic acid
CID 11183645
6-[4-(oxan-2-yloxy)phenoxy]hexan-1-ol
CID 70836225
4-(oxan-2-yloxy)phenol
CID 11745519
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
2-[4-(1,2,2-triphenylethenyl)phenoxy]oxane
CID 11247479
1-[4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 157467206
2-[4-[(E)-4-[4-(oxan-2-yloxy)phenyl]hex-3-en-3-yl]phenoxy]oxane
CID 11339567
CID 168763543
CID 168763543
ethyl 2-[4-(oxan-2-yloxy)phenyl]-2-oxoacetate
CID 24722283
[4-(oxan-2-yloxy)phenyl]methanethiol
CID 11264585
CID 143834486
CID 143834486
[4-[(2R)-oxan-2-yl]oxyphenyl]boronic acid
CID 99738228

Frequently Asked Questions

What is the IUPAC name of 6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate?
The IUPAC name of 6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate (CID 19883149) is 6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate.
What is the SMILES notation for 6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate?
The canonical SMILES for 6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate is O=C([O-])CCCC#Cc1ccc(OC2CCCCO2)cc1.
What is the InChIKey of 6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate?
The InChIKey is LAJBHCHVOZLGQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20O4/c18-16(19)7-3-1-2-6-14-9-11-15(12-10-14)21-17-8-4-5-13-20-17/h9-12,17H,1,3-5,7-8,13H2,(H,18,19)/p-1.
What are the key properties of 6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate?
6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate has a molecular weight of 287.34 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(oxan-2-yloxy)phenyl]hex-5-ynoate is sourced from PubChem (CID 19883149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).