methyl 3-octan-4-ylbenzoate

C16H24O2 — CID 155299316

IUPACmethyl 3-octan-4-ylbenzoate
SMILESCCCCC(CCC)c1cccc(C(=O)OC)c1
InChIInChI=1S/C16H24O2/c1-4-6-9-13(8-5-2)14-10-7-11-15(12-14)16(17)18-3/h7,10-13H,4-6,8-9H2,1-3H3
InChIKeyVOWPFRMYKKXNLA-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.55
Rot. Bonds7

About methyl 3-octan-4-ylbenzoate

methyl 3-octan-4-ylbenzoate (PubChem CID 155299316) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl 3-octan-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-octan-4-ylbenzoate
PubChem CID155299316
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl 3-octan-4-ylbenzoate
SMILESCCCCC(CCC)c1cccc(C(=O)OC)c1
InChIInChI=1S/C16H24O2/c1-4-6-9-13(8-5-2)14-10-7-11-15(12-14)16(17)18-3/h7,10-13H,4-6,8-9H2,1-3H3
InChIKeyVOWPFRMYKKXNLA-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
CID 171213742
methyl 6-(3-octan-4-ylphenyl)hexanoate
CID 143689376
3-octan-4-ylphenol
CID 54137408
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-(dibromomethyl)benzoate
CID 11174289
methyl 3-(2-methylhexanoylamino)benzoate
CID 114246785
methyl 3-[(1R)-1-amino-3-fluoropropyl]benzoate
CID 171213755
methyl 3-[(2R)-2-bromopentanoyl]benzoate
CID 129390441
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
CID 171233380
1-(difluoromethoxy)-3-octan-4-ylbenzene
CID 143471729
methyl 3-propylbenzoate
CID 12861009
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814

Frequently Asked Questions

What is the IUPAC name of methyl 3-octan-4-ylbenzoate?
The IUPAC name of methyl 3-octan-4-ylbenzoate (CID 155299316) is methyl 3-octan-4-ylbenzoate.
What is the SMILES notation for methyl 3-octan-4-ylbenzoate?
The canonical SMILES for methyl 3-octan-4-ylbenzoate is CCCCC(CCC)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-octan-4-ylbenzoate?
The InChIKey is VOWPFRMYKKXNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-6-9-13(8-5-2)14-10-7-11-15(12-14)16(17)18-3/h7,10-13H,4-6,8-9H2,1-3H3.
What are the key properties of methyl 3-octan-4-ylbenzoate?
methyl 3-octan-4-ylbenzoate has a molecular weight of 248.37 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-octan-4-ylbenzoate is sourced from PubChem (CID 155299316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).