(1-ethynyl-2-phenylhexyl)benzene

C20H22 — CID 172706248

IUPAC(1-ethynyl-2-phenylhexyl)benzene
SMILESC#CC(c1ccccc1)C(CCCC)c1ccccc1
InChIInChI=1S/C20H22/c1-3-5-16-20(18-14-10-7-11-15-18)19(4-2)17-12-8-6-9-13-17/h2,6-15,19-20H,3,5,16H2,1H3
InChIKeyDPXSKSFBSYLKEG-UHFFFAOYSA-N
MW262.40 g/mol
LogP5.38
Rot. Bonds6

About (1-ethynyl-2-phenylhexyl)benzene

(1-ethynyl-2-phenylhexyl)benzene (PubChem CID 172706248) has the molecular formula C20H22 and a molecular weight of 262.40 g/mol. Its IUPAC name is (1-ethynyl-2-phenylhexyl)benzene.

Molecular Properties

Compound Name(1-ethynyl-2-phenylhexyl)benzene
PubChem CID172706248
Molecular FormulaC20H22
Molecular Weight262.40 g/mol
Exact Mass262.17
IUPAC Name(1-ethynyl-2-phenylhexyl)benzene
SMILESC#CC(c1ccccc1)C(CCCC)c1ccccc1
InChIInChI=1S/C20H22/c1-3-5-16-20(18-14-10-7-11-15-18)19(4-2)17-12-8-6-9-13-17/h2,6-15,19-20H,3,5,16H2,1H3
InChIKeyDPXSKSFBSYLKEG-UHFFFAOYSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.40
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-ethylnonan-5-ylbenzene
CID 173025957
5-methylundecan-6-ylbenzene
CID 173025924
10-phenyltetradecan-5-ylbenzene
CID 22891787
(1S)-1-phenylpentan-1-ol
CID 6992754
CID 173139841
CID 173139841
(2R,3R)-2-ethyl-1,3-diphenylpent-4-yn-1-one
CID 122219287
[(1S)-1-phenylpentyl]hydrazine
CID 124537681
carbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene
CID 11072822
1-isocyanopentylbenzene
CID 172755000
[(E)-8-phenyldodec-6-en-5-yl]benzene
CID 14267465
heptan-3-ylbenzene;methane
CID 159006232
[(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide
CID 143352483

Frequently Asked Questions

What is the IUPAC name of (1-ethynyl-2-phenylhexyl)benzene?
The IUPAC name of (1-ethynyl-2-phenylhexyl)benzene (CID 172706248) is (1-ethynyl-2-phenylhexyl)benzene.
What is the SMILES notation for (1-ethynyl-2-phenylhexyl)benzene?
The canonical SMILES for (1-ethynyl-2-phenylhexyl)benzene is C#CC(c1ccccc1)C(CCCC)c1ccccc1.
What is the InChIKey of (1-ethynyl-2-phenylhexyl)benzene?
The InChIKey is DPXSKSFBSYLKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22/c1-3-5-16-20(18-14-10-7-11-15-18)19(4-2)17-12-8-6-9-13-17/h2,6-15,19-20H,3,5,16H2,1H3.
What are the key properties of (1-ethynyl-2-phenylhexyl)benzene?
(1-ethynyl-2-phenylhexyl)benzene has a molecular weight of 262.40 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethynyl-2-phenylhexyl)benzene is sourced from PubChem (CID 172706248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).