4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol

C31H40O2 — CID 3989767

IUPAC4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#CC(C)(C)O)cc2)cc1
InChIInChI=1S/C31H40O2/c1-4-5-6-7-8-9-10-11-12-13-26-33-30-22-20-28(21-23-30)15-14-27-16-18-29(19-17-27)24-25-31(2,3)32/h16-23,32H,4-13,26H2,1-3H3
InChIKeyZFDZGFLPBFUJBZ-UHFFFAOYSA-N
MW444.66 g/mol
LogP7.51
Rot. Bonds12

About 4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol

4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 3989767) has the molecular formula C31H40O2 and a molecular weight of 444.66 g/mol. Its IUPAC name is 4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID3989767
Molecular FormulaC31H40O2
Molecular Weight444.66 g/mol
Exact Mass444.30
IUPAC Name4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#CC(C)(C)O)cc2)cc1
InChIInChI=1S/C31H40O2/c1-4-5-6-7-8-9-10-11-12-13-26-33-30-22-20-28(21-23-30)15-14-27-16-18-29(19-17-27)24-25-31(2,3)32/h16-23,32H,4-13,26H2,1-3H3
InChIKeyZFDZGFLPBFUJBZ-UHFFFAOYSA-N
XLogP7.51
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 57.51
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

4-[4-(5-hydroxypentoxy)phenyl]-2-methylbut-3-yn-2-ol
CID 18751426
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol (CID 3989767) is 4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol is CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#CC(C)(C)O)cc2)cc1.
What is the InChIKey of 4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is ZFDZGFLPBFUJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O2/c1-4-5-6-7-8-9-10-11-12-13-26-33-30-22-20-28(21-23-30)15-14-27-16-18-29(19-17-27)24-25-31(2,3)32/h16-23,32H,4-13,26H2,1-3H3.
What are the key properties of 4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol?
4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 444.66 g/mol, XLogP of 7.51, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 3989767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).