3-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol

C16H20O — CID 134394928

IUPAC3-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol
SMILESCC/C=C(\CCC)c1ccc(C#CCO)cc1
InChIInChI=1S/C16H20O/c1-3-6-15(7-4-2)16-11-9-14(10-12-16)8-5-13-17/h6,9-12,17H,3-4,7,13H2,1-2H3/b15-6+
InChIKeyZAGIWJQQTPMUSK-GIDUJCDVSA-N
MW228.33 g/mol
LogP3.62
Rot. Bonds4

About 3-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol

3-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol (PubChem CID 134394928) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is 3-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol
PubChem CID134394928
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Name3-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol
SMILESCC/C=C(\CCC)c1ccc(C#CCO)cc1
InChIInChI=1S/C16H20O/c1-3-6-15(7-4-2)16-11-9-14(10-12-16)8-5-13-17/h6,9-12,17H,3-4,7,13H2,1-2H3/b15-6+
InChIKeyZAGIWJQQTPMUSK-GIDUJCDVSA-N
XLogP3.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.62
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-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol (CID 134394928) is 3-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol is CC/C=C(\CCC)c1ccc(C#CCO)cc1.
What is the InChIKey of 3-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol?
The InChIKey is ZAGIWJQQTPMUSK-GIDUJCDVSA-N. The full InChI is InChI=1S/C16H20O/c1-3-6-15(7-4-2)16-11-9-14(10-12-16)8-5-13-17/h6,9-12,17H,3-4,7,13H2,1-2H3/b15-6+.
What are the key properties of 3-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol?
3-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol has a molecular weight of 228.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 134394928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).