1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene

C26H30O — CID 67827476

IUPAC1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
SMILESCCCCCCC#Cc1ccc(C#Cc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C26H30O/c1-3-5-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25-18-20-26(21-19-25)27-22-6-4-2/h12-15,18-21H,3-9,22H2,1-2H3
InChIKeyAFYXDVDGGCQKSN-UHFFFAOYSA-N
MW358.53 g/mol
LogP6.59
Rot. Bonds8

About 1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene

1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene (PubChem CID 67827476) has the molecular formula C26H30O and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
PubChem CID67827476
Molecular FormulaC26H30O
Molecular Weight358.53 g/mol
Exact Mass358.23
IUPAC Name1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
SMILESCCCCCCC#Cc1ccc(C#Cc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C26H30O/c1-3-5-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25-18-20-26(21-19-25)27-22-6-4-2/h12-15,18-21H,3-9,22H2,1-2H3
InChIKeyAFYXDVDGGCQKSN-UHFFFAOYSA-N
XLogP6.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 56.59
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-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine
CID 19050502
1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
CID 146002768
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
1-hept-1-ynyl-4-phenoxybenzene
CID 146003733
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-chloro-4-dodec-1-ynylbenzene
CID 146003040

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene?
The IUPAC name of 1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene (CID 67827476) is 1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene?
The canonical SMILES for 1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene is CCCCCCC#Cc1ccc(C#Cc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene?
The InChIKey is AFYXDVDGGCQKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O/c1-3-5-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25-18-20-26(21-19-25)27-22-6-4-2/h12-15,18-21H,3-9,22H2,1-2H3.
What are the key properties of 1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene?
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene has a molecular weight of 358.53 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene is sourced from PubChem (CID 67827476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).