(E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one

C14H14O — CID 59027012

IUPAC(E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one
SMILESC#CCc1cccc(C/C=C/C(C)=O)c1
InChIInChI=1S/C14H14O/c1-3-6-13-9-5-10-14(11-13)8-4-7-12(2)15/h1,4-5,7,9-11H,6,8H2,2H3/b7-4+
InChIKeyRPCVOSWVCZQJAA-QPJJXVBHSA-N
MW198.26 g/mol
LogP2.55
Rot. Bonds4

About (E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one

(E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one (PubChem CID 59027012) has the molecular formula C14H14O and a molecular weight of 198.26 g/mol. Its IUPAC name is (E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one
PubChem CID59027012
Molecular FormulaC14H14O
Molecular Weight198.26 g/mol
Exact Mass198.10
IUPAC Name(E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one
SMILESC#CCc1cccc(C/C=C/C(C)=O)c1
InChIInChI=1S/C14H14O/c1-3-6-13-9-5-10-14(11-13)8-4-7-12(2)15/h1,4-5,7,9-11H,6,8H2,2H3/b7-4+
InChIKeyRPCVOSWVCZQJAA-QPJJXVBHSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one?
The IUPAC name of (E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one (CID 59027012) is (E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one.
What is the SMILES notation for (E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one?
The canonical SMILES for (E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one is C#CCc1cccc(C/C=C/C(C)=O)c1.
What is the InChIKey of (E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one?
The InChIKey is RPCVOSWVCZQJAA-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H14O/c1-3-6-13-9-5-10-14(11-13)8-4-7-12(2)15/h1,4-5,7,9-11H,6,8H2,2H3/b7-4+.
What are the key properties of (E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one?
(E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one has a molecular weight of 198.26 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one is sourced from PubChem (CID 59027012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).