pentadeca-2,8,10-trien-4,6-diynyl acetate

C17H20O2 — CID 162933656

IUPACpentadeca-2,8,10-trien-4,6-diynyl acetate
SMILESCCCCC=CC=CC#CC#CC=CCOC(C)=O
InChIInChI=1S/C17H20O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h6-9,14-15H,3-5,16H2,1-2H3
InChIKeyUYXINFSNTVKNPW-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.42
Rot. Bonds6

About pentadeca-2,8,10-trien-4,6-diynyl acetate

pentadeca-2,8,10-trien-4,6-diynyl acetate (PubChem CID 162933656) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is pentadeca-2,8,10-trien-4,6-diynyl acetate.

Molecular Properties

Compound Namepentadeca-2,8,10-trien-4,6-diynyl acetate
PubChem CID162933656
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Namepentadeca-2,8,10-trien-4,6-diynyl acetate
SMILESCCCCC=CC=CC#CC#CC=CCOC(C)=O
InChIInChI=1S/C17H20O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h6-9,14-15H,3-5,16H2,1-2H3
InChIKeyUYXINFSNTVKNPW-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze pentadeca-2,8,10-trien-4,6-diynyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dec-2-en-4,6-diynyl acetate
CID 78385189
(7E,9E,15E,17E)-tetracosa-7,9,15,17-tetraen-11,13-diyne
CID 101258557
[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
(1Z,8Z,10E)-pentadeca-1,8,10-trien-4,6-diyn-1-ol
CID 141351102
[(8E,10E,14S)-14-hydroxyheptadeca-8,10-dien-4,6-diynyl] acetate
CID 101424590
(8E,10E,12E)-heptadeca-8,10,12-trien-4,6-diyn-1-ol
CID 5315864
octa-1,3-dienyl acetate
CID 54107935
[(4Z,6Z)-hexadeca-4,6-dienyl] acetate
CID 91751116
heptadeca-9,11-dienyl acetate
CID 168861599
tetradeca-2,8,10-trien-4,6-diyn-1-ol
CID 175993693
ethyl (E)-6-acetyloxyhex-4-en-2-ynoate
CID 134977213
[(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal
CID 158183525

Frequently Asked Questions

What is the IUPAC name of pentadeca-2,8,10-trien-4,6-diynyl acetate?
The IUPAC name of pentadeca-2,8,10-trien-4,6-diynyl acetate (CID 162933656) is pentadeca-2,8,10-trien-4,6-diynyl acetate.
What is the SMILES notation for pentadeca-2,8,10-trien-4,6-diynyl acetate?
The canonical SMILES for pentadeca-2,8,10-trien-4,6-diynyl acetate is CCCCC=CC=CC#CC#CC=CCOC(C)=O.
What is the InChIKey of pentadeca-2,8,10-trien-4,6-diynyl acetate?
The InChIKey is UYXINFSNTVKNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h6-9,14-15H,3-5,16H2,1-2H3.
What are the key properties of pentadeca-2,8,10-trien-4,6-diynyl acetate?
pentadeca-2,8,10-trien-4,6-diynyl acetate has a molecular weight of 256.34 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadeca-2,8,10-trien-4,6-diynyl acetate is sourced from PubChem (CID 162933656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).