hept-6-ynyl 2-methylbenzoate

C15H18O2 — CID 75450728

IUPAChept-6-ynyl 2-methylbenzoate
SMILESC#CCCCCCOC(=O)c1ccccc1C
InChIInChI=1S/C15H18O2/c1-3-4-5-6-9-12-17-15(16)14-11-8-7-10-13(14)2/h1,7-8,10-11H,4-6,9,12H2,2H3
InChIKeyKYRRQAHVTLXVQZ-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.35
Rot. Bonds6

About hept-6-ynyl 2-methylbenzoate

hept-6-ynyl 2-methylbenzoate (PubChem CID 75450728) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is hept-6-ynyl 2-methylbenzoate.

Molecular Properties

Compound Namehept-6-ynyl 2-methylbenzoate
PubChem CID75450728
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Namehept-6-ynyl 2-methylbenzoate
SMILESC#CCCCCCOC(=O)c1ccccc1C
InChIInChI=1S/C15H18O2/c1-3-4-5-6-9-12-17-15(16)14-11-8-7-10-13(14)2/h1,7-8,10-11H,4-6,9,12H2,2H3
InChIKeyKYRRQAHVTLXVQZ-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.35
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

tridecyl 2-methylbenzoate
CID 530568
pent-4-ynyl 2-fluorobenzoate
CID 87443524
3-chloropropyl 2-methylbenzoate
CID 101290040
hex-5-ynyl 2-[(E)-2-iodoethenyl]benzoate
CID 101159319
2-cyanoethyl 2-methylbenzoate
CID 123131097
4-oxopentyl 2-methylbenzoate
CID 78846435
propyl 2-methylbenzoate
CID 23432654
4-methylpentyl 2-methylbenzoate
CID 576918
2-nonoxyethyl 2-methylbenzoate
CID 140608638
dodec-9-ynyl 2-chlorobenzoate
CID 530513
tridec-2-ynyl 2-methylbenzoate
CID 530659
bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate
CID 175027076

Frequently Asked Questions

What is the IUPAC name of hept-6-ynyl 2-methylbenzoate?
The IUPAC name of hept-6-ynyl 2-methylbenzoate (CID 75450728) is hept-6-ynyl 2-methylbenzoate.
What is the SMILES notation for hept-6-ynyl 2-methylbenzoate?
The canonical SMILES for hept-6-ynyl 2-methylbenzoate is C#CCCCCCOC(=O)c1ccccc1C.
What is the InChIKey of hept-6-ynyl 2-methylbenzoate?
The InChIKey is KYRRQAHVTLXVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-3-4-5-6-9-12-17-15(16)14-11-8-7-10-13(14)2/h1,7-8,10-11H,4-6,9,12H2,2H3.
What are the key properties of hept-6-ynyl 2-methylbenzoate?
hept-6-ynyl 2-methylbenzoate has a molecular weight of 230.31 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-ynyl 2-methylbenzoate is sourced from PubChem (CID 75450728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).