6-methylhept-4-ynyl benzoate

C15H18O2 — CID 123596224

IUPAC6-methylhept-4-ynyl benzoate
SMILESCC(C)C#CCCCOC(=O)c1ccccc1
InChIInChI=1S/C15H18O2/c1-13(2)9-5-4-8-12-17-15(16)14-10-6-3-7-11-14/h3,6-7,10-11,13H,4,8,12H2,1-2H3
InChIKeyMGRJIWIAURTLDT-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.28
Rot. Bonds4

About 6-methylhept-4-ynyl benzoate

6-methylhept-4-ynyl benzoate (PubChem CID 123596224) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 6-methylhept-4-ynyl benzoate.

Molecular Properties

Compound Name6-methylhept-4-ynyl benzoate
PubChem CID123596224
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name6-methylhept-4-ynyl benzoate
SMILESCC(C)C#CCCCOC(=O)c1ccccc1
InChIInChI=1S/C15H18O2/c1-13(2)9-5-4-8-12-17-15(16)14-10-6-3-7-11-14/h3,6-7,10-11,13H,4,8,12H2,1-2H3
InChIKeyMGRJIWIAURTLDT-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.28
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

6-hydroxyundec-4-ynyl benzoate
CID 11022548
butyl benzoate;methane
CID 174523775
(111C)butyl benzoate
CID 11994383
4-bromopentyl benzoate
CID 11288720
14-methylpentadecyl benzoate
CID 141181298
5-cyanopentyl benzoate
CID 118627179
4-methoxypentyl benzoate
CID 177401647
butyl benzoate;dihydrochloride
CID 141031125
3-aminopropyl benzoate;ethane
CID 144783067
[(E)-undec-6-en-4-ynyl] benzoate
CID 11103654
4-methylheptyl benzoate
CID 163114376
methanol;pentyl benzoate
CID 175222419

Frequently Asked Questions

What is the IUPAC name of 6-methylhept-4-ynyl benzoate?
The IUPAC name of 6-methylhept-4-ynyl benzoate (CID 123596224) is 6-methylhept-4-ynyl benzoate.
What is the SMILES notation for 6-methylhept-4-ynyl benzoate?
The canonical SMILES for 6-methylhept-4-ynyl benzoate is CC(C)C#CCCCOC(=O)c1ccccc1.
What is the InChIKey of 6-methylhept-4-ynyl benzoate?
The InChIKey is MGRJIWIAURTLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-13(2)9-5-4-8-12-17-15(16)14-10-6-3-7-11-14/h3,6-7,10-11,13H,4,8,12H2,1-2H3.
What are the key properties of 6-methylhept-4-ynyl benzoate?
6-methylhept-4-ynyl benzoate has a molecular weight of 230.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhept-4-ynyl benzoate is sourced from PubChem (CID 123596224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).