11-chlorohexadec-1-yne

C16H29Cl — CID 171573932

IUPAC11-chlorohexadec-1-yne
SMILESC#CCCCCCCCCC(Cl)CCCCC
InChIInChI=1S/C16H29Cl/c1-3-5-7-8-9-10-11-13-15-16(17)14-12-6-4-2/h1,16H,4-15H2,2H3
InChIKeyKOBOFBXVZJDTMA-UHFFFAOYSA-N
MW256.86 g/mol
LogP5.93
Rot. Bonds12

About 11-chlorohexadec-1-yne

11-chlorohexadec-1-yne (PubChem CID 171573932) has the molecular formula C16H29Cl and a molecular weight of 256.86 g/mol. Its IUPAC name is 11-chlorohexadec-1-yne.

Molecular Properties

Compound Name11-chlorohexadec-1-yne
PubChem CID171573932
Molecular FormulaC16H29Cl
Molecular Weight256.86 g/mol
Exact Mass256.20
IUPAC Name11-chlorohexadec-1-yne
SMILESC#CCCCCCCCCC(Cl)CCCCC
InChIInChI=1S/C16H29Cl/c1-3-5-7-8-9-10-11-13-15-16(17)14-12-6-4-2/h1,16H,4-15H2,2H3
InChIKeyKOBOFBXVZJDTMA-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.86
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

oct-1-yne
CID 19597608
17-chlorotritriacontane
CID 87852962
CID 172706336
CID 172706336
4-chloropentadecane
CID 63459834
4-chlorotridecane
CID 63460920
6-methyldodec-1-yne
CID 123369200
12-chlorooctacosane;N-methylmethanamine
CID 122611467
9-chlorohexacosane;N-methylmethanamine
CID 122613288
19,19-dichlorononadec-1-yne
CID 88635184
dec-9-yn-4-amine
CID 64505072
(5S,6S)-hexadec-1-yne-5,6-diol
CID 11196120
3-chlorohenicosane
CID 87067964

Frequently Asked Questions

What is the IUPAC name of 11-chlorohexadec-1-yne?
The IUPAC name of 11-chlorohexadec-1-yne (CID 171573932) is 11-chlorohexadec-1-yne.
What is the SMILES notation for 11-chlorohexadec-1-yne?
The canonical SMILES for 11-chlorohexadec-1-yne is C#CCCCCCCCCC(Cl)CCCCC.
What is the InChIKey of 11-chlorohexadec-1-yne?
The InChIKey is KOBOFBXVZJDTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29Cl/c1-3-5-7-8-9-10-11-13-15-16(17)14-12-6-4-2/h1,16H,4-15H2,2H3.
What are the key properties of 11-chlorohexadec-1-yne?
11-chlorohexadec-1-yne has a molecular weight of 256.86 g/mol, XLogP of 5.93, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chlorohexadec-1-yne is sourced from PubChem (CID 171573932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).