1-but-3-ynyl-2-pentoxybenzene

C15H20O — CID 11665685

IUPAC1-but-3-ynyl-2-pentoxybenzene
SMILESC#CCCc1ccccc1OCCCCC
InChIInChI=1S/C15H20O/c1-3-5-9-13-16-15-12-8-7-11-14(15)10-6-4-2/h2,7-8,11-12H,3,5-6,9-10,13H2,1H3
InChIKeyHHCSTCGCSZOQEY-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.82
Rot. Bonds7

About 1-but-3-ynyl-2-pentoxybenzene

1-but-3-ynyl-2-pentoxybenzene (PubChem CID 11665685) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 1-but-3-ynyl-2-pentoxybenzene.

Molecular Properties

Compound Name1-but-3-ynyl-2-pentoxybenzene
PubChem CID11665685
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name1-but-3-ynyl-2-pentoxybenzene
SMILESC#CCCc1ccccc1OCCCCC
InChIInChI=1S/C15H20O/c1-3-5-9-13-16-15-12-8-7-11-14(15)10-6-4-2/h2,7-8,11-12H,3,5-6,9-10,13H2,1H3
InChIKeyHHCSTCGCSZOQEY-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.82
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-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
1-butyl-2-nonoxybenzene
CID 118255282
2-(2-pentoxyphenyl)ethanol
CID 91657515
3-(2-pentoxyphenyl)propan-1-ol
CID 82161171
1-ethyl-2-heptoxybenzene
CID 22723794
2-(2-pentoxyphenyl)acetonitrile
CID 19869712
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
(2-octoxyphenyl)methanol
CID 43128604
2-(2-dodecylphenoxy)ethanol
CID 14475097
2-(2-butoxyphenyl)ethanamine;hydrochloride
CID 3045706
1-decyl-2-ethoxybenzene
CID 175243335

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-2-pentoxybenzene?
The IUPAC name of 1-but-3-ynyl-2-pentoxybenzene (CID 11665685) is 1-but-3-ynyl-2-pentoxybenzene.
What is the SMILES notation for 1-but-3-ynyl-2-pentoxybenzene?
The canonical SMILES for 1-but-3-ynyl-2-pentoxybenzene is C#CCCc1ccccc1OCCCCC.
What is the InChIKey of 1-but-3-ynyl-2-pentoxybenzene?
The InChIKey is HHCSTCGCSZOQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-3-5-9-13-16-15-12-8-7-11-14(15)10-6-4-2/h2,7-8,11-12H,3,5-6,9-10,13H2,1H3.
What are the key properties of 1-but-3-ynyl-2-pentoxybenzene?
1-but-3-ynyl-2-pentoxybenzene has a molecular weight of 216.32 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-2-pentoxybenzene is sourced from PubChem (CID 11665685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).