tridec-2-ynyl 2-methylbenzoate

C21H30O2 — CID 530659

IUPACtridec-2-ynyl 2-methylbenzoate
SMILESCCCCCCCCCCC#CCOC(=O)c1ccccc1C
InChIInChI=1S/C21H30O2/c1-3-4-5-6-7-8-9-10-11-12-15-18-23-21(22)20-17-14-13-16-19(20)2/h13-14,16-17H,3-11,18H2,1-2H3
InChIKeyMZZHYTYNGJPMNW-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.69
Rot. Bonds10

About tridec-2-ynyl 2-methylbenzoate

tridec-2-ynyl 2-methylbenzoate (PubChem CID 530659) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is tridec-2-ynyl 2-methylbenzoate.

Molecular Properties

Compound Nametridec-2-ynyl 2-methylbenzoate
PubChem CID530659
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Nametridec-2-ynyl 2-methylbenzoate
SMILESCCCCCCCCCCC#CCOC(=O)c1ccccc1C
InChIInChI=1S/C21H30O2/c1-3-4-5-6-7-8-9-10-11-12-15-18-23-21(22)20-17-14-13-16-19(20)2/h13-14,16-17H,3-11,18H2,1-2H3
InChIKeyMZZHYTYNGJPMNW-UHFFFAOYSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.69
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

tridec-2-ynyl 2-fluorobenzoate
CID 530975
2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate
CID 6423518
tridecyl 2-methylbenzoate
CID 530568
1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91735560
1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91737084
2-nonoxyethyl 2-methylbenzoate
CID 140608638
2-hexadec-2-ynoxybenzoic acid
CID 139706146
propyl 2-methylbenzoate
CID 23432654
hept-6-ynyl 2-methylbenzoate
CID 75450728
4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91733690
dodecyl 2-methylbenzenecarboperoxoate
CID 174623271
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999

Frequently Asked Questions

What is the IUPAC name of tridec-2-ynyl 2-methylbenzoate?
The IUPAC name of tridec-2-ynyl 2-methylbenzoate (CID 530659) is tridec-2-ynyl 2-methylbenzoate.
What is the SMILES notation for tridec-2-ynyl 2-methylbenzoate?
The canonical SMILES for tridec-2-ynyl 2-methylbenzoate is CCCCCCCCCCC#CCOC(=O)c1ccccc1C.
What is the InChIKey of tridec-2-ynyl 2-methylbenzoate?
The InChIKey is MZZHYTYNGJPMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-3-4-5-6-7-8-9-10-11-12-15-18-23-21(22)20-17-14-13-16-19(20)2/h13-14,16-17H,3-11,18H2,1-2H3.
What are the key properties of tridec-2-ynyl 2-methylbenzoate?
tridec-2-ynyl 2-methylbenzoate has a molecular weight of 314.47 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-2-ynyl 2-methylbenzoate is sourced from PubChem (CID 530659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).