1-oct-1-ynoxy-4-phenylbenzene

C20H22O — CID 135067254

IUPAC1-oct-1-ynoxy-4-phenylbenzene
SMILESCCCCCCC#COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H22O/c1-2-3-4-5-6-10-17-21-20-15-13-19(14-16-20)18-11-8-7-9-12-18/h7-9,11-16H,2-6H2,1H3
InChIKeyACXPIBNPCMRBFH-UHFFFAOYSA-N
MW278.40 g/mol
LogP5.66
Rot. Bonds6

About 1-oct-1-ynoxy-4-phenylbenzene

1-oct-1-ynoxy-4-phenylbenzene (PubChem CID 135067254) has the molecular formula C20H22O and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-oct-1-ynoxy-4-phenylbenzene.

Molecular Properties

Compound Name1-oct-1-ynoxy-4-phenylbenzene
PubChem CID135067254
Molecular FormulaC20H22O
Molecular Weight278.40 g/mol
Exact Mass278.17
IUPAC Name1-oct-1-ynoxy-4-phenylbenzene
SMILESCCCCCCC#COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H22O/c1-2-3-4-5-6-10-17-21-20-15-13-19(14-16-20)18-11-8-7-9-12-18/h7-9,11-16H,2-6H2,1H3
InChIKeyACXPIBNPCMRBFH-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.40
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-oct-1-ynoxy-4-propan-2-ylbenzene
CID 135069050
1,1'-biphenyl;hexadecane
CID 173308514
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-pentoxy-4-phenylbenzene
CID 7021155
tridec-1-ynylbenzene
CID 19991064
1-hept-1-ynyl-4-phenoxybenzene
CID 146003733
ethane;non-1-ynylbenzene
CID 143616673
dec-3-ynylbenzene
CID 13130420
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1-pentadecyl-4-phenylbenzene
CID 57166115
2-[3-(4-phenylphenoxy)propyl]nonanenitrile
CID 67732048
dimethyl-octoxy-(4-phenylphenoxy)silane
CID 91743735

Frequently Asked Questions

What is the IUPAC name of 1-oct-1-ynoxy-4-phenylbenzene?
The IUPAC name of 1-oct-1-ynoxy-4-phenylbenzene (CID 135067254) is 1-oct-1-ynoxy-4-phenylbenzene.
What is the SMILES notation for 1-oct-1-ynoxy-4-phenylbenzene?
The canonical SMILES for 1-oct-1-ynoxy-4-phenylbenzene is CCCCCCC#COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-oct-1-ynoxy-4-phenylbenzene?
The InChIKey is ACXPIBNPCMRBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O/c1-2-3-4-5-6-10-17-21-20-15-13-19(14-16-20)18-11-8-7-9-12-18/h7-9,11-16H,2-6H2,1H3.
What are the key properties of 1-oct-1-ynoxy-4-phenylbenzene?
1-oct-1-ynoxy-4-phenylbenzene has a molecular weight of 278.40 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oct-1-ynoxy-4-phenylbenzene is sourced from PubChem (CID 135067254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).