ethynyl formate;1-pentyl-4-phenylbenzene

C20H22O2 — CID 175505497

IUPACethynyl formate;1-pentyl-4-phenylbenzene
SMILESC#COC=O.CCCCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H20.C3H2O2/c1-2-3-5-8-15-11-13-17(14-12-15)16-9-6-4-7-10-16;1-2-5-3-4/h4,6-7,9-14H,2-3,5,8H2,1H3;1,3H
InChIKeySHKIKRSMMHNDOP-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.84
Rot. Bonds6

About ethynyl formate;1-pentyl-4-phenylbenzene

ethynyl formate;1-pentyl-4-phenylbenzene (PubChem CID 175505497) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethynyl formate;1-pentyl-4-phenylbenzene.

Molecular Properties

Compound Nameethynyl formate;1-pentyl-4-phenylbenzene
PubChem CID175505497
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Nameethynyl formate;1-pentyl-4-phenylbenzene
SMILESC#COC=O.CCCCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H20.C3H2O2/c1-2-3-5-8-15-11-13-17(14-12-15)16-9-6-4-7-10-16;1-2-5-3-4/h4,6-7,9-14H,2-3,5,8H2,1H3;1,3H
InChIKeySHKIKRSMMHNDOP-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pentadecyl-4-phenylbenzene
CID 57166115
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1-butyl-4-phenylbenzene;ethane
CID 143743409
disodium;1-dodecyl-4-phenylbenzene;ethoxyethane;hydride
CID 173234831
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
azane;tetradecylbenzene
CID 70503489
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
formamide;hexadecylbenzene;propane
CID 162756092
9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
CID 102359102
2-(4-pentylphenyl)-5-phenylpyrimidine
CID 71339223

Frequently Asked Questions

What is the IUPAC name of ethynyl formate;1-pentyl-4-phenylbenzene?
The IUPAC name of ethynyl formate;1-pentyl-4-phenylbenzene (CID 175505497) is ethynyl formate;1-pentyl-4-phenylbenzene.
What is the SMILES notation for ethynyl formate;1-pentyl-4-phenylbenzene?
The canonical SMILES for ethynyl formate;1-pentyl-4-phenylbenzene is C#COC=O.CCCCCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethynyl formate;1-pentyl-4-phenylbenzene?
The InChIKey is SHKIKRSMMHNDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20.C3H2O2/c1-2-3-5-8-15-11-13-17(14-12-15)16-9-6-4-7-10-16;1-2-5-3-4/h4,6-7,9-14H,2-3,5,8H2,1H3;1,3H.
What are the key properties of ethynyl formate;1-pentyl-4-phenylbenzene?
ethynyl formate;1-pentyl-4-phenylbenzene has a molecular weight of 294.39 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl formate;1-pentyl-4-phenylbenzene is sourced from PubChem (CID 175505497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).