[(2R)-octan-2-yl] 4-methylbenzoate

C16H24O2 — CID 15358408

IUPAC[(2R)-octan-2-yl] 4-methylbenzoate
SMILESCCCCCC[C@@H](C)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O2/c1-4-5-6-7-8-14(3)18-16(17)15-11-9-13(2)10-12-15/h9-12,14H,4-8H2,1-3H3/t14-/m1/s1
InChIKeyRNZXEXQHGNXATD-CQSZACIVSA-N
MW248.37 g/mol
LogP4.51
Rot. Bonds7

About [(2R)-octan-2-yl] 4-methylbenzoate

[(2R)-octan-2-yl] 4-methylbenzoate (PubChem CID 15358408) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is [(2R)-octan-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R)-octan-2-yl] 4-methylbenzoate
PubChem CID15358408
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name[(2R)-octan-2-yl] 4-methylbenzoate
SMILESCCCCCC[C@@H](C)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O2/c1-4-5-6-7-8-14(3)18-16(17)15-11-9-13(2)10-12-15/h9-12,14H,4-8H2,1-3H3/t14-/m1/s1
InChIKeyRNZXEXQHGNXATD-CQSZACIVSA-N
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate
CID 20641236
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
octan-2-yl 4-cyanobenzoate
CID 582576
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
octan-2-yl 4-acetamidobenzoate
CID 102596170
[(2R)-nonan-2-yl] 4-ethynylbenzoate
CID 13008221
pentadecan-2-yl 3-methylbenzoate
CID 531573

Frequently Asked Questions

What is the IUPAC name of [(2R)-octan-2-yl] 4-methylbenzoate?
The IUPAC name of [(2R)-octan-2-yl] 4-methylbenzoate (CID 15358408) is [(2R)-octan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R)-octan-2-yl] 4-methylbenzoate?
The canonical SMILES for [(2R)-octan-2-yl] 4-methylbenzoate is CCCCCC[C@@H](C)OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-octan-2-yl] 4-methylbenzoate?
The InChIKey is RNZXEXQHGNXATD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-5-6-7-8-14(3)18-16(17)15-11-9-13(2)10-12-15/h9-12,14H,4-8H2,1-3H3/t14-/m1/s1.
What are the key properties of [(2R)-octan-2-yl] 4-methylbenzoate?
[(2R)-octan-2-yl] 4-methylbenzoate has a molecular weight of 248.37 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-octan-2-yl] 4-methylbenzoate is sourced from PubChem (CID 15358408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).