4-benzylhept-3-en-1-yn-3-ol

C14H16O — CID 154056983

IUPAC4-benzylhept-3-en-1-yn-3-ol
SMILESC#CC(O)=C(CCC)Cc1ccccc1
InChIInChI=1S/C14H16O/c1-3-8-13(14(15)4-2)11-12-9-6-5-7-10-12/h2,5-7,9-10,15H,3,8,11H2,1H3
InChIKeyXCUIVAQZFNCXGZ-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.47
Rot. Bonds4

About 4-benzylhept-3-en-1-yn-3-ol

4-benzylhept-3-en-1-yn-3-ol (PubChem CID 154056983) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-benzylhept-3-en-1-yn-3-ol.

Molecular Properties

Compound Name4-benzylhept-3-en-1-yn-3-ol
PubChem CID154056983
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name4-benzylhept-3-en-1-yn-3-ol
SMILESC#CC(O)=C(CCC)Cc1ccccc1
InChIInChI=1S/C14H16O/c1-3-8-13(14(15)4-2)11-12-9-6-5-7-10-12/h2,5-7,9-10,15H,3,8,11H2,1H3
InChIKeyXCUIVAQZFNCXGZ-UHFFFAOYSA-N
XLogP3.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 142986178
(2-phenylacetyl) butanoate
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1-phenylheptadecan-2-one
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butylbenzene;hydroxylamine
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2-methylidenebutylbenzene
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Frequently Asked Questions

What is the IUPAC name of 4-benzylhept-3-en-1-yn-3-ol?
The IUPAC name of 4-benzylhept-3-en-1-yn-3-ol (CID 154056983) is 4-benzylhept-3-en-1-yn-3-ol.
What is the SMILES notation for 4-benzylhept-3-en-1-yn-3-ol?
The canonical SMILES for 4-benzylhept-3-en-1-yn-3-ol is C#CC(O)=C(CCC)Cc1ccccc1.
What is the InChIKey of 4-benzylhept-3-en-1-yn-3-ol?
The InChIKey is XCUIVAQZFNCXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c1-3-8-13(14(15)4-2)11-12-9-6-5-7-10-12/h2,5-7,9-10,15H,3,8,11H2,1H3.
What are the key properties of 4-benzylhept-3-en-1-yn-3-ol?
4-benzylhept-3-en-1-yn-3-ol has a molecular weight of 200.28 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylhept-3-en-1-yn-3-ol is sourced from PubChem (CID 154056983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).