1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene

C22H24O — CID 139767171

IUPAC1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
SMILESC=CCCCCc1ccc(C#Cc2ccc(OCC)cc2)cc1
InChIInChI=1S/C22H24O/c1-3-5-6-7-8-19-9-11-20(12-10-19)13-14-21-15-17-22(18-16-21)23-4-2/h3,9-12,15-18H,1,4-8H2,2H3
InChIKeyRPXPSLRDDTYMJP-UHFFFAOYSA-N
MW304.43 g/mol
LogP5.38
Rot. Bonds7

About 1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene

1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene (PubChem CID 139767171) has the molecular formula C22H24O and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
PubChem CID139767171
Molecular FormulaC22H24O
Molecular Weight304.43 g/mol
Exact Mass304.18
IUPAC Name1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
SMILESC=CCCCCc1ccc(C#Cc2ccc(OCC)cc2)cc1
InChIInChI=1S/C22H24O/c1-3-5-6-7-8-19-9-11-20(12-10-19)13-14-21-15-17-22(18-16-21)23-4-2/h3,9-12,15-18H,1,4-8H2,2H3
InChIKeyRPXPSLRDDTYMJP-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 139764887
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623
1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 139767186
1-ethoxy-4-[2-(4-hept-3-enylphenyl)ethynyl]benzene
CID 139767234
1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424967
2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene
CID 139767128
1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750869
1-but-3-enyl-4-[2-(4-hept-4-enylphenyl)ethynyl]benzene
CID 139754665
4-hex-5-enylbenzonitrile
CID 582246
1-decyl-4-oct-7-enylbenzene
CID 91553239
1-decyl-4-hex-5-enylbenzene
CID 91529966
1-pent-4-enyl-4-(4-prop-1-ynylphenyl)benzene
CID 19781306

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene?
The IUPAC name of 1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene (CID 139767171) is 1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene?
The canonical SMILES for 1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene is C=CCCCCc1ccc(C#Cc2ccc(OCC)cc2)cc1.
What is the InChIKey of 1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene?
The InChIKey is RPXPSLRDDTYMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O/c1-3-5-6-7-8-19-9-11-20(12-10-19)13-14-21-15-17-22(18-16-21)23-4-2/h3,9-12,15-18H,1,4-8H2,2H3.
What are the key properties of 1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene?
1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene has a molecular weight of 304.43 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene is sourced from PubChem (CID 139767171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).