hex-5-ynyl 4-chlorobenzoate

C13H13ClO2 — CID 154718815

IUPAChex-5-ynyl 4-chlorobenzoate
SMILESC#CCCCCOC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO2/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h1,6-9H,3-5,10H2
InChIKeySKMUPOAXSLFVKM-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.30
Rot. Bonds5

About hex-5-ynyl 4-chlorobenzoate

hex-5-ynyl 4-chlorobenzoate (PubChem CID 154718815) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is hex-5-ynyl 4-chlorobenzoate.

Molecular Properties

Compound Namehex-5-ynyl 4-chlorobenzoate
PubChem CID154718815
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Namehex-5-ynyl 4-chlorobenzoate
SMILESC#CCCCCOC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO2/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h1,6-9H,3-5,10H2
InChIKeySKMUPOAXSLFVKM-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hept-6-ynyl 3,4-difluorobenzoate
CID 75450729
pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 100751045
hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
2-sulfanylethyl 4-chlorobenzoate
CID 20559900
bis(4-chlorobutyl) benzene-1,4-dicarboxylate
CID 139952854
3-phenylpropyl 4-chlorobenzoate
CID 576426
pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054
6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate
CID 101056754
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
hex-5-ynyl carbonofluoridate
CID 126746142
4-trimethylsilylbut-3-ynyl 4-chlorobenzoate
CID 122394187
pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244989

Frequently Asked Questions

What is the IUPAC name of hex-5-ynyl 4-chlorobenzoate?
The IUPAC name of hex-5-ynyl 4-chlorobenzoate (CID 154718815) is hex-5-ynyl 4-chlorobenzoate.
What is the SMILES notation for hex-5-ynyl 4-chlorobenzoate?
The canonical SMILES for hex-5-ynyl 4-chlorobenzoate is C#CCCCCOC(=O)c1ccc(Cl)cc1.
What is the InChIKey of hex-5-ynyl 4-chlorobenzoate?
The InChIKey is SKMUPOAXSLFVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h1,6-9H,3-5,10H2.
What are the key properties of hex-5-ynyl 4-chlorobenzoate?
hex-5-ynyl 4-chlorobenzoate has a molecular weight of 236.70 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-ynyl 4-chlorobenzoate is sourced from PubChem (CID 154718815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).