(E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol

C24H22O4 — CID 154705304

IUPAC(E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol
SMILESC#CCOCC#CC(O)/C=C/c1ccc(/C=C/C(O)C#CCOCC#C)cc1
InChIInChI=1S/C24H22O4/c1-3-17-27-19-5-7-23(25)15-13-21-9-11-22(12-10-21)14-16-24(26)8-6-20-28-18-4-2/h1-2,9-16,23-26H,17-20H2/b15-13+,16-14+
InChIKeyDCMLMLVZMATUCG-WXUKJITCSA-N
MW374.44 g/mol
LogP1.74
Rot. Bonds8

About (E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol

(E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol (PubChem CID 154705304) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is (E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol.

Molecular Properties

Compound Name(E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol
PubChem CID154705304
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name(E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol
SMILESC#CCOCC#CC(O)/C=C/c1ccc(/C=C/C(O)C#CCOCC#C)cc1
InChIInChI=1S/C24H22O4/c1-3-17-27-19-5-7-23(25)15-13-21-9-11-22(12-10-21)14-16-24(26)8-6-20-28-18-4-2/h1-2,9-16,23-26H,17-20H2/b15-13+,16-14+
InChIKeyDCMLMLVZMATUCG-WXUKJITCSA-N
XLogP1.74
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol?
The IUPAC name of (E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol (CID 154705304) is (E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol.
What is the SMILES notation for (E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol?
The canonical SMILES for (E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol is C#CCOCC#CC(O)/C=C/c1ccc(/C=C/C(O)C#CCOCC#C)cc1.
What is the InChIKey of (E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol?
The InChIKey is DCMLMLVZMATUCG-WXUKJITCSA-N. The full InChI is InChI=1S/C24H22O4/c1-3-17-27-19-5-7-23(25)15-13-21-9-11-22(12-10-21)14-16-24(26)8-6-20-28-18-4-2/h1-2,9-16,23-26H,17-20H2/b15-13+,16-14+.
What are the key properties of (E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol?
(E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol has a molecular weight of 374.44 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(E)-3-hydroxy-6-prop-2-ynoxyhex-1-en-4-ynyl]phenyl]-6-prop-2-ynoxyhex-1-en-4-yn-3-ol is sourced from PubChem (CID 154705304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).