1-(4-nonylphenyl)penta-1,4-diyn-3-ol

C20H26O — CID 167507382

IUPAC1-(4-nonylphenyl)penta-1,4-diyn-3-ol
SMILESC#CC(O)C#Cc1ccc(CCCCCCCCC)cc1
InChIInChI=1S/C20H26O/c1-3-5-6-7-8-9-10-11-18-12-14-19(15-13-18)16-17-20(21)4-2/h2,12-15,20-21H,3,5-11H2,1H3
InChIKeyIAJXZENXDNNGEK-UHFFFAOYSA-N
MW282.43 g/mol
LogP4.33
Rot. Bonds8

About 1-(4-nonylphenyl)penta-1,4-diyn-3-ol

1-(4-nonylphenyl)penta-1,4-diyn-3-ol (PubChem CID 167507382) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-(4-nonylphenyl)penta-1,4-diyn-3-ol.

Molecular Properties

Compound Name1-(4-nonylphenyl)penta-1,4-diyn-3-ol
PubChem CID167507382
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name1-(4-nonylphenyl)penta-1,4-diyn-3-ol
SMILESC#CC(O)C#Cc1ccc(CCCCCCCCC)cc1
InChIInChI=1S/C20H26O/c1-3-5-6-7-8-9-10-11-18-12-14-19(15-13-18)16-17-20(21)4-2/h2,12-15,20-21H,3,5-11H2,1H3
InChIKeyIAJXZENXDNNGEK-UHFFFAOYSA-N
XLogP4.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
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

1,5-Diphenyl-1,4-pentadiyn-3-OL
CID 568438
3-Phenyl-2-propyn-1-ol
CID 123115
1-Phenyl-4-methyl-1-pentyn-3-ol
CID 138800
4-Phenylbut-3-yn-1-ol
CID 575462
4-Phenyl-3-butyn-2-ol
CID 582962
1-Phenyl-1-pentyn-3-ol
CID 11789508
7-Phenyl-2,4,6-heptatriyn-1-ol
CID 3085176
4-(4-Cyclohexylphenyl)-3-butyn-1-OL
CID 4121134
(2E)-3-(4-ethylphenyl)prop-2-en-1-ol
CID 54775800
2-(4-Ethynylphenyl)ethan-1-ol
CID 57577839
(10E)-10-benzylidenecyclodeca-2,8-diyn-1-ol
CID 9813454
1-(3,5-Difluoro-4-octylphenyl)penta-1,4-diyn-3-ol
CID 167507381

Frequently Asked Questions

What is the IUPAC name of 1-(4-nonylphenyl)penta-1,4-diyn-3-ol?
The IUPAC name of 1-(4-nonylphenyl)penta-1,4-diyn-3-ol (CID 167507382) is 1-(4-nonylphenyl)penta-1,4-diyn-3-ol.
What is the SMILES notation for 1-(4-nonylphenyl)penta-1,4-diyn-3-ol?
The canonical SMILES for 1-(4-nonylphenyl)penta-1,4-diyn-3-ol is C#CC(O)C#Cc1ccc(CCCCCCCCC)cc1.
What is the InChIKey of 1-(4-nonylphenyl)penta-1,4-diyn-3-ol?
The InChIKey is IAJXZENXDNNGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O/c1-3-5-6-7-8-9-10-11-18-12-14-19(15-13-18)16-17-20(21)4-2/h2,12-15,20-21H,3,5-11H2,1H3.
What are the key properties of 1-(4-nonylphenyl)penta-1,4-diyn-3-ol?
1-(4-nonylphenyl)penta-1,4-diyn-3-ol has a molecular weight of 282.43 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nonylphenyl)penta-1,4-diyn-3-ol is sourced from PubChem (CID 167507382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).