(E)-hexadec-3-en-15-yne-2,5-dione

C16H24O2 — CID 44613167

IUPAC(E)-hexadec-3-en-15-yne-2,5-dione
SMILESC#CCCCCCCCCCC(=O)/C=C/C(C)=O
InChIInChI=1S/C16H24O2/c1-3-4-5-6-7-8-9-10-11-12-16(18)14-13-15(2)17/h1,13-14H,4-12H2,2H3/b14-13+
InChIKeyZVEQUNFRIVDFBD-BUHFOSPRSA-N
MW248.37 g/mol
LogP3.84
Rot. Bonds11

About (E)-hexadec-3-en-15-yne-2,5-dione

(E)-hexadec-3-en-15-yne-2,5-dione (PubChem CID 44613167) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (E)-hexadec-3-en-15-yne-2,5-dione.

Molecular Properties

Compound Name(E)-hexadec-3-en-15-yne-2,5-dione
PubChem CID44613167
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(E)-hexadec-3-en-15-yne-2,5-dione
SMILESC#CCCCCCCCCCC(=O)/C=C/C(C)=O
InChIInChI=1S/C16H24O2/c1-3-4-5-6-7-8-9-10-11-12-16(18)14-13-15(2)17/h1,13-14H,4-12H2,2H3/b14-13+
InChIKeyZVEQUNFRIVDFBD-BUHFOSPRSA-N
XLogP3.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

Cyclohexadecen-1-one
CID 53750858
8,13-Pentadecadien-11-yn-2-one, (8Z,13Z)-
CID 16046183
2-Undecen-4-one
CID 54475106
2-Dodecen-4-one
CID 6440089
Falcarindione
CID 15559226
(8Z)-heptadeca-1,8-dien-4,6-diyne-3,10-dione
CID 14753644
(Z,Z)-6,9-heneicosadien-11-one
CID 15340906
6Z,9E-Heneicosadien-11-one
CID 15340907
(E)-pentadec-9-en-11,13-diyne-2,8-dione
CID 16081694
Pentadeca-8,13-dien-11-yn-2-one
CID 71339566
8-Tetradecene-11,13-diyn-2-one, (8Z)-
CID 11528546
(9E,13Z)-pentadeca-9,13-dien-11-yne-2,8-dione
CID 16081693

Frequently Asked Questions

What is the IUPAC name of (E)-hexadec-3-en-15-yne-2,5-dione?
The IUPAC name of (E)-hexadec-3-en-15-yne-2,5-dione (CID 44613167) is (E)-hexadec-3-en-15-yne-2,5-dione.
What is the SMILES notation for (E)-hexadec-3-en-15-yne-2,5-dione?
The canonical SMILES for (E)-hexadec-3-en-15-yne-2,5-dione is C#CCCCCCCCCCC(=O)/C=C/C(C)=O.
What is the InChIKey of (E)-hexadec-3-en-15-yne-2,5-dione?
The InChIKey is ZVEQUNFRIVDFBD-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-4-5-6-7-8-9-10-11-12-16(18)14-13-15(2)17/h1,13-14H,4-12H2,2H3/b14-13+.
What are the key properties of (E)-hexadec-3-en-15-yne-2,5-dione?
(E)-hexadec-3-en-15-yne-2,5-dione has a molecular weight of 248.37 g/mol, XLogP of 3.84, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hexadec-3-en-15-yne-2,5-dione is sourced from PubChem (CID 44613167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).