1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol

C19H26OS — CID 167507425

IUPAC1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol
SMILESC#CC(O)C#Cc1ccc(CCCCCCCCCC)s1
InChIInChI=1S/C19H26OS/c1-3-5-6-7-8-9-10-11-12-18-15-16-19(21-18)14-13-17(20)4-2/h2,15-17,20H,3,5-12H2,1H3
InChIKeyKSITTWAQAXXXLB-UHFFFAOYSA-N
MW302.48 g/mol
LogP4.78
Rot. Bonds9

About 1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol

1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol (PubChem CID 167507425) has the molecular formula C19H26OS and a molecular weight of 302.48 g/mol. Its IUPAC name is 1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol.

Molecular Properties

Compound Name1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol
PubChem CID167507425
Molecular FormulaC19H26OS
Molecular Weight302.48 g/mol
Exact Mass302.17
IUPAC Name1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol
SMILESC#CC(O)C#Cc1ccc(CCCCCCCCCC)s1
InChIInChI=1S/C19H26OS/c1-3-5-6-7-8-9-10-11-12-18-15-16-19(21-18)14-13-17(20)4-2/h2,15-17,20H,3,5-12H2,1H3
InChIKeyKSITTWAQAXXXLB-UHFFFAOYSA-N
XLogP4.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
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

1-(4-decylphenyl)penta-1,4-diyn-3-ol
CID 167507380
2,5-bis[5-[2-(5-pentylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
CID 101379220
2-butyl-5-ethynylthiophene
CID 19422276
2,5-diheptylthiophene
CID 607114
2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene
CID 5326130
2-dodecyl-5-[2-[6-[2-(5-dodecylthiophen-2-yl)ethynyl]anthracen-2-yl]ethynyl]thiophene
CID 58131913
2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
CID 58825507
2-dodecyl-5-ethylthiophene
CID 528251
sodium (5-hexylthiophen-2-yl)-trihydroxyboranuide
CID 23684329
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene
CID 90074433

Frequently Asked Questions

What is the IUPAC name of 1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol?
The IUPAC name of 1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol (CID 167507425) is 1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol.
What is the SMILES notation for 1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol?
The canonical SMILES for 1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol is C#CC(O)C#Cc1ccc(CCCCCCCCCC)s1.
What is the InChIKey of 1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol?
The InChIKey is KSITTWAQAXXXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26OS/c1-3-5-6-7-8-9-10-11-12-18-15-16-19(21-18)14-13-17(20)4-2/h2,15-17,20H,3,5-12H2,1H3.
What are the key properties of 1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol?
1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol has a molecular weight of 302.48 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-decylthiophen-2-yl)penta-1,4-diyn-3-ol is sourced from PubChem (CID 167507425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).