4-hexadeca-1,3-diynylbenzoate

C23H29O2- — CID 102596617

IUPAC4-hexadeca-1,3-diynylbenzoate
SMILESCCCCCCCCCCCCC#CC#Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C23H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(20-18-21)23(24)25/h17-20H,2-12H2,1H3,(H,24,25)/p-1
InChIKeyKQDJSRDXMZBDFH-UHFFFAOYSA-M
MW337.48 g/mol
LogP4.72
Rot. Bonds11

About 4-hexadeca-1,3-diynylbenzoate

4-hexadeca-1,3-diynylbenzoate (PubChem CID 102596617) has the molecular formula C23H29O2- and a molecular weight of 337.48 g/mol. Its IUPAC name is 4-hexadeca-1,3-diynylbenzoate.

Molecular Properties

Compound Name4-hexadeca-1,3-diynylbenzoate
PubChem CID102596617
Molecular FormulaC23H29O2-
Molecular Weight337.48 g/mol
Exact Mass337.22
IUPAC Name4-hexadeca-1,3-diynylbenzoate
SMILESCCCCCCCCCCCCC#CC#Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C23H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(20-18-21)23(24)25/h17-20H,2-12H2,1H3,(H,24,25)/p-1
InChIKeyKQDJSRDXMZBDFH-UHFFFAOYSA-M
XLogP4.72
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.48
LogP ≤ 54.72
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

methyl 4-nona-1,3-diynylbenzoate
CID 11184372
tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate
CID 101061164
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
1-deca-1,3-diynyl-4-methoxybenzene
CID 11172515
3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid
CID 102019415
zinc bis(octadeca-5,7-diynoate)
CID 21264952
henicosa-2,4-diynoate
CID 102596615
hexadeca-2,4-diynoate
CID 102596611
sodium 4-decylbenzoate
CID 68743346
S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate
CID 102208817
CID 101297352
CID 101297352
CID 102424010
CID 102424010

Frequently Asked Questions

What is the IUPAC name of 4-hexadeca-1,3-diynylbenzoate?
The IUPAC name of 4-hexadeca-1,3-diynylbenzoate (CID 102596617) is 4-hexadeca-1,3-diynylbenzoate.
What is the SMILES notation for 4-hexadeca-1,3-diynylbenzoate?
The canonical SMILES for 4-hexadeca-1,3-diynylbenzoate is CCCCCCCCCCCCC#CC#Cc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-hexadeca-1,3-diynylbenzoate?
The InChIKey is KQDJSRDXMZBDFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(20-18-21)23(24)25/h17-20H,2-12H2,1H3,(H,24,25)/p-1.
What are the key properties of 4-hexadeca-1,3-diynylbenzoate?
4-hexadeca-1,3-diynylbenzoate has a molecular weight of 337.48 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadeca-1,3-diynylbenzoate is sourced from PubChem (CID 102596617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).