12-chlorododec-7-ynyl acetate

C14H23ClO2 — CID 134994836

IUPAC12-chlorododec-7-ynyl acetate
SMILESCC(=O)OCCCCCCC#CCCCCCl
InChIInChI=1S/C14H23ClO2/c1-14(16)17-13-11-9-7-5-3-2-4-6-8-10-12-15/h3,5-13H2,1H3
InChIKeyJHPZKAPVFHZFFF-UHFFFAOYSA-N
MW258.79 g/mol
LogP3.91
Rot. Bonds9

About 12-chlorododec-7-ynyl acetate

12-chlorododec-7-ynyl acetate (PubChem CID 134994836) has the molecular formula C14H23ClO2 and a molecular weight of 258.79 g/mol. Its IUPAC name is 12-chlorododec-7-ynyl acetate.

Molecular Properties

Compound Name12-chlorododec-7-ynyl acetate
PubChem CID134994836
Molecular FormulaC14H23ClO2
Molecular Weight258.79 g/mol
Exact Mass258.14
IUPAC Name12-chlorododec-7-ynyl acetate
SMILESCC(=O)OCCCCCCC#CCCCCCl
InChIInChI=1S/C14H23ClO2/c1-14(16)17-13-11-9-7-5-3-2-4-6-8-10-12-15/h3,5-13H2,1H3
InChIKeyJHPZKAPVFHZFFF-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.79
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-chlorooctyl acetate
CID 527879
dodec-10-ynyl acetate
CID 13135130
3-chloropropyl acetate;phosphane
CID 88684700
11-acetyloxyundecyl acetate
CID 87784419
6-bromohex-5-ynyl acetate
CID 122444805
dodec-10-en-8-ynyl acetate
CID 154077171
pentadec-13-en-11-ynyl acetate
CID 154077168
11-tri(propan-2-yl)silylundec-10-ynyl acetate
CID 101472039
hexadec-13-en-11-ynyl acetate
CID 73165417
[(Z)-11-chloroundec-8-enyl] acetate
CID 163204757
1,10-dichlorodec-4-yne
CID 131855831
copper;4-hydroxybutyl acetate
CID 174883849

Frequently Asked Questions

What is the IUPAC name of 12-chlorododec-7-ynyl acetate?
The IUPAC name of 12-chlorododec-7-ynyl acetate (CID 134994836) is 12-chlorododec-7-ynyl acetate.
What is the SMILES notation for 12-chlorododec-7-ynyl acetate?
The canonical SMILES for 12-chlorododec-7-ynyl acetate is CC(=O)OCCCCCCC#CCCCCCl.
What is the InChIKey of 12-chlorododec-7-ynyl acetate?
The InChIKey is JHPZKAPVFHZFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClO2/c1-14(16)17-13-11-9-7-5-3-2-4-6-8-10-12-15/h3,5-13H2,1H3.
What are the key properties of 12-chlorododec-7-ynyl acetate?
12-chlorododec-7-ynyl acetate has a molecular weight of 258.79 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chlorododec-7-ynyl acetate is sourced from PubChem (CID 134994836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).