(E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol

C23H30O — CID 11045515

IUPAC(E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol
SMILESC/C=C(\C)CCC(C#Cc1ccccc1)C(O)C#CCCCCC
InChIInChI=1S/C23H30O/c1-4-6-7-8-12-15-23(24)22(18-16-20(3)5-2)19-17-21-13-10-9-11-14-21/h5,9-11,13-14,22-24H,4,6-8,16,18H2,1-3H3/b20-5+
InChIKeyXJRGUQYHYCFLRW-DENHBWNVSA-N
MW322.49 g/mol
LogP5.35
Rot. Bonds7

About (E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol

(E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol (PubChem CID 11045515) has the molecular formula C23H30O and a molecular weight of 322.49 g/mol. Its IUPAC name is (E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol.

Molecular Properties

Compound Name(E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol
PubChem CID11045515
Molecular FormulaC23H30O
Molecular Weight322.49 g/mol
Exact Mass322.23
IUPAC Name(E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol
SMILESC/C=C(\C)CCC(C#Cc1ccccc1)C(O)C#CCCCCC
InChIInChI=1S/C23H30O/c1-4-6-7-8-12-15-23(24)22(18-16-20(3)5-2)19-17-21-13-10-9-11-14-21/h5,9-11,13-14,22-24H,4,6-8,16,18H2,1-3H3/b20-5+
InChIKeyXJRGUQYHYCFLRW-DENHBWNVSA-N
XLogP5.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol?
The IUPAC name of (E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol (CID 11045515) is (E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol.
What is the SMILES notation for (E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol?
The canonical SMILES for (E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol is C/C=C(\C)CCC(C#Cc1ccccc1)C(O)C#CCCCCC.
What is the InChIKey of (E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol?
The InChIKey is XJRGUQYHYCFLRW-DENHBWNVSA-N. The full InChI is InChI=1S/C23H30O/c1-4-6-7-8-12-15-23(24)22(18-16-20(3)5-2)19-17-21-13-10-9-11-14-21/h5,9-11,13-14,22-24H,4,6-8,16,18H2,1-3H3/b20-5+.
What are the key properties of (E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol?
(E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol has a molecular weight of 322.49 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol is sourced from PubChem (CID 11045515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).