(E)-1-phenyldec-2-en-4-yn-1-one

C16H18O — CID 45112533

IUPAC(E)-1-phenyldec-2-en-4-yn-1-one
SMILESCCCCCC#C/C=C/C(=O)c1ccccc1
InChIInChI=1S/C16H18O/c1-2-3-4-5-6-7-11-14-16(17)15-12-9-8-10-13-15/h8-14H,2-5H2,1H3/b14-11+
InChIKeyKBWVDHFGULPMQD-SDNWHVSQSA-N
MW226.32 g/mol
LogP4.01
Rot. Bonds5

About (E)-1-phenyldec-2-en-4-yn-1-one

(E)-1-phenyldec-2-en-4-yn-1-one (PubChem CID 45112533) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is (E)-1-phenyldec-2-en-4-yn-1-one.

Molecular Properties

Compound Name(E)-1-phenyldec-2-en-4-yn-1-one
PubChem CID45112533
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name(E)-1-phenyldec-2-en-4-yn-1-one
SMILESCCCCCC#C/C=C/C(=O)c1ccccc1
InChIInChI=1S/C16H18O/c1-2-3-4-5-6-7-11-14-16(17)15-12-9-8-10-13-15/h8-14H,2-5H2,1H3/b14-11+
InChIKeyKBWVDHFGULPMQD-SDNWHVSQSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-phenyldec-2-en-4-yn-1-one?
The IUPAC name of (E)-1-phenyldec-2-en-4-yn-1-one (CID 45112533) is (E)-1-phenyldec-2-en-4-yn-1-one.
What is the SMILES notation for (E)-1-phenyldec-2-en-4-yn-1-one?
The canonical SMILES for (E)-1-phenyldec-2-en-4-yn-1-one is CCCCCC#C/C=C/C(=O)c1ccccc1.
What is the InChIKey of (E)-1-phenyldec-2-en-4-yn-1-one?
The InChIKey is KBWVDHFGULPMQD-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H18O/c1-2-3-4-5-6-7-11-14-16(17)15-12-9-8-10-13-15/h8-14H,2-5H2,1H3/b14-11+.
What are the key properties of (E)-1-phenyldec-2-en-4-yn-1-one?
(E)-1-phenyldec-2-en-4-yn-1-one has a molecular weight of 226.32 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyldec-2-en-4-yn-1-one is sourced from PubChem (CID 45112533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).