3-[(3-tert-butylphenyl)methyl]-5-[(Z)-3-methylpent-2-en-4-yn-2-yl]phenol

C23H26O — CID 144776925

IUPAC3-[(3-tert-butylphenyl)methyl]-5-[(Z)-3-methylpent-2-en-4-yn-2-yl]phenol
SMILESC#C/C(C)=C(/C)c1cc(O)cc(Cc2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C23H26O/c1-7-16(2)17(3)20-12-19(14-22(24)15-20)11-18-9-8-10-21(13-18)23(4,5)6/h1,8-10,12-15,24H,11H2,2-6H3/b17-16-
InChIKeyXVKVEGTUCHYUKP-MSUUIHNZSA-N
MW318.46 g/mol
LogP5.71
Rot. Bonds3

About 3-[(3-tert-butylphenyl)methyl]-5-[(Z)-3-methylpent-2-en-4-yn-2-yl]phenol

3-[(3-tert-butylphenyl)methyl]-5-[(Z)-3-methylpent-2-en-4-yn-2-yl]phenol (PubChem CID 144776925) has the molecular formula C23H26O and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[(3-tert-butylphenyl)methyl]-5-[(Z)-3-methylpent-2-en-4-yn-2-yl]phenol.

Molecular Properties

Compound Name3-[(3-tert-butylphenyl)methyl]-5-[(Z)-3-methylpent-2-en-4-yn-2-yl]phenol
PubChem CID144776925
Molecular FormulaC23H26O
Molecular Weight318.46 g/mol
Exact Mass318.20
IUPAC Name3-[(3-tert-butylphenyl)methyl]-5-[(Z)-3-methylpent-2-en-4-yn-2-yl]phenol
SMILESC#C/C(C)=C(/C)c1cc(O)cc(Cc2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C23H26O/c1-7-16(2)17(3)20-12-19(14-22(24)15-20)11-18-9-8-10-21(13-18)23(4,5)6/h1,8-10,12-15,24H,11H2,2-6H3/b17-16-
InChIKeyXVKVEGTUCHYUKP-MSUUIHNZSA-N
XLogP5.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butylphenyl)methyl]-5-[(Z)-3-methylpent-2-en-4-yn-2-yl]phenol?
The IUPAC name of 3-[(3-tert-butylphenyl)methyl]-5-[(Z)-3-methylpent-2-en-4-yn-2-yl]phenol (CID 144776925) is 3-[(3-tert-butylphenyl)methyl]-5-[(Z)-3-methylpent-2-en-4-yn-2-yl]phenol.
What is the SMILES notation for 3-[(3-tert-butylphenyl)methyl]-5-[(Z)-3-methylpent-2-en-4-yn-2-yl]phenol?
The canonical SMILES for 3-[(3-tert-butylphenyl)methyl]-5-[(Z)-3-methylpent-2-en-4-yn-2-yl]phenol is C#C/C(C)=C(/C)c1cc(O)cc(Cc2cccc(C(C)(C)C)c2)c1.
What is the InChIKey of 3-[(3-tert-butylphenyl)methyl]-5-[(Z)-3-methylpent-2-en-4-yn-2-yl]phenol?
The InChIKey is XVKVEGTUCHYUKP-MSUUIHNZSA-N. The full InChI is InChI=1S/C23H26O/c1-7-16(2)17(3)20-12-19(14-22(24)15-20)11-18-9-8-10-21(13-18)23(4,5)6/h1,8-10,12-15,24H,11H2,2-6H3/b17-16-.
What are the key properties of 3-[(3-tert-butylphenyl)methyl]-5-[(Z)-3-methylpent-2-en-4-yn-2-yl]phenol?
3-[(3-tert-butylphenyl)methyl]-5-[(Z)-3-methylpent-2-en-4-yn-2-yl]phenol has a molecular weight of 318.46 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butylphenyl)methyl]-5-[(Z)-3-methylpent-2-en-4-yn-2-yl]phenol is sourced from PubChem (CID 144776925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).