(2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol

C20H24O — CID 138721263

IUPAC(2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol
SMILESC#C/C=C(\C=C(\O)Cc1cc(C)ccc1C(=C)C)CCC
InChIInChI=1S/C20H24O/c1-6-8-17(9-7-2)13-19(21)14-18-12-16(5)10-11-20(18)15(3)4/h1,8,10-13,21H,3,7,9,14H2,2,4-5H3/b17-8-,19-13+
InChIKeyNNXKVESYJCYWAL-SXRXVLNNSA-N
MW280.41 g/mol
LogP5.37
Rot. Bonds6

About (2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol

(2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol (PubChem CID 138721263) has the molecular formula C20H24O and a molecular weight of 280.41 g/mol. Its IUPAC name is (2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol.

Molecular Properties

Compound Name(2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol
PubChem CID138721263
Molecular FormulaC20H24O
Molecular Weight280.41 g/mol
Exact Mass280.18
IUPAC Name(2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol
SMILESC#C/C=C(\C=C(\O)Cc1cc(C)ccc1C(=C)C)CCC
InChIInChI=1S/C20H24O/c1-6-8-17(9-7-2)13-19(21)14-18-12-16(5)10-11-20(18)15(3)4/h1,8,10-13,21H,3,7,9,14H2,2,4-5H3/b17-8-,19-13+
InChIKeyNNXKVESYJCYWAL-SXRXVLNNSA-N
XLogP5.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol?
The IUPAC name of (2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol (CID 138721263) is (2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol.
What is the SMILES notation for (2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol?
The canonical SMILES for (2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol is C#C/C=C(\C=C(\O)Cc1cc(C)ccc1C(=C)C)CCC.
What is the InChIKey of (2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol?
The InChIKey is NNXKVESYJCYWAL-SXRXVLNNSA-N. The full InChI is InChI=1S/C20H24O/c1-6-8-17(9-7-2)13-19(21)14-18-12-16(5)10-11-20(18)15(3)4/h1,8,10-13,21H,3,7,9,14H2,2,4-5H3/b17-8-,19-13+.
What are the key properties of (2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol?
(2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol has a molecular weight of 280.41 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol is sourced from PubChem (CID 138721263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).