3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol

C24H34O2 — CID 10546083

IUPAC3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
SMILESCCCCCCc1cc(C#CCO)c(CCCCCC)cc1C#CCO
InChIInChI=1S/C24H34O2/c1-3-5-7-9-13-21-19-24(16-12-18-26)22(14-10-8-6-4-2)20-23(21)15-11-17-25/h19-20,25-26H,3-10,13-14,17-18H2,1-2H3
InChIKeyVWVMRQQLQHLJQT-UHFFFAOYSA-N
MW354.53 g/mol
LogP4.62
Rot. Bonds10

About 3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol

3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol (PubChem CID 10546083) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is 3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
PubChem CID10546083
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
SMILESCCCCCCc1cc(C#CCO)c(CCCCCC)cc1C#CCO
InChIInChI=1S/C24H34O2/c1-3-5-7-9-13-21-19-24(16-12-18-26)22(14-10-8-6-4-2)20-23(21)15-11-17-25/h19-20,25-26H,3-10,13-14,17-18H2,1-2H3
InChIKeyVWVMRQQLQHLJQT-UHFFFAOYSA-N
XLogP4.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-[4-[2-[4-[2-[4-[2-[4-[4-[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]buta-1,3-diynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
CID 10510791
3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
CID 10844153
1,2-diethynyl-4,5-dihexylbenzene
CID 10469738
1,2-diethynyl-4,5-dioctylbenzene
CID 102129022
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
3-[4-[2-[11,17-ditert-butyl-6-[2-[4-[2-[11,17-ditert-butyl-6-tri(propan-2-yl)silyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
CID 102419504
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
1-ethynyl-2,5-dihexyl-4-iodobenzene
CID 10894555
3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol
CID 50923469
2-[4-[2-(4-bromo-2,5-dihexylphenyl)ethynyl]-2,5-dihexylphenyl]ethynyl-trimethylsilane
CID 10747186
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
3-(4-hexoxy-2-methylphenyl)prop-2-yn-1-ol
CID 83135099

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol (CID 10546083) is 3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol is CCCCCCc1cc(C#CCO)c(CCCCCC)cc1C#CCO.
What is the InChIKey of 3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol?
The InChIKey is VWVMRQQLQHLJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2/c1-3-5-7-9-13-21-19-24(16-12-18-26)22(14-10-8-6-4-2)20-23(21)15-11-17-25/h19-20,25-26H,3-10,13-14,17-18H2,1-2H3.
What are the key properties of 3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol?
3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol has a molecular weight of 354.53 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 10546083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).