1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate

C15H11ClO2 — CID 163077495

IUPAC1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate
SMILESCC#CC#CC#CC#CC=CC(CCl)OC(C)=O
InChIInChI=1S/C15H11ClO2/c1-3-4-5-6-7-8-9-10-11-12-15(13-16)18-14(2)17/h11-12,15H,13H2,1-2H3
InChIKeyUTMZNVUZCHQAML-UHFFFAOYSA-N
MW258.70 g/mol
LogP1.75
Rot. Bonds3

About 1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate

1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate (PubChem CID 163077495) has the molecular formula C15H11ClO2 and a molecular weight of 258.70 g/mol. Its IUPAC name is 1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate.

Molecular Properties

Compound Name1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate
PubChem CID163077495
Molecular FormulaC15H11ClO2
Molecular Weight258.70 g/mol
Exact Mass258.04
IUPAC Name1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate
SMILESCC#CC#CC#CC#CC=CC(CCl)OC(C)=O
InChIInChI=1S/C15H11ClO2/c1-3-4-5-6-7-8-9-10-11-12-15(13-16)18-14(2)17/h11-12,15H,13H2,1-2H3
InChIKeyUTMZNVUZCHQAML-UHFFFAOYSA-N
XLogP1.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl 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

[(E)-hept-3-en-5-yn-2-yl] acetate
CID 10820750
[(E)-5-chloro-4-methylpent-3-en-2-yl] acetate
CID 12538455
[(E)-5-chloropent-3-en-2-yl] acetate
CID 12936429
[(E)-5-chlorohex-3-en-2-yl] acetate
CID 12936432
[(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate
CID 14945386
[(E)-5-chloropent-3-en-2-yl] but-2-ynoate
CID 14945387
[(E,2R)-hept-3-en-5-yn-2-yl] acetate
CID 10534854
[(E)-4-chloropent-2-enyl] acetate
CID 12936430
[(E,2S,5S)-5-chlorohex-3-en-2-yl] acetate
CID 12936431
[(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate
CID 14945383
[(E)-5-chloropent-3-en-2-yl] prop-2-ynoate
CID 14945384
[(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate
CID 14945390

Frequently Asked Questions

What is the IUPAC name of 1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate?
The IUPAC name of 1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate (CID 163077495) is 1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate.
What is the SMILES notation for 1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate?
The canonical SMILES for 1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate is CC#CC#CC#CC#CC=CC(CCl)OC(C)=O.
What is the InChIKey of 1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate?
The InChIKey is UTMZNVUZCHQAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO2/c1-3-4-5-6-7-8-9-10-11-12-15(13-16)18-14(2)17/h11-12,15H,13H2,1-2H3.
What are the key properties of 1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate?
1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate has a molecular weight of 258.70 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate is sourced from PubChem (CID 163077495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).