(2-methyl-1-phenylpropan-2-yl) hexanoate

C16H24O2 — CID 71587848

IUPAC(2-methyl-1-phenylpropan-2-yl) hexanoate
SMILESCCCCCC(=O)OC(C)(C)Cc1ccccc1
InChIInChI=1S/C16H24O2/c1-4-5-7-12-15(17)18-16(2,3)13-14-10-8-6-9-11-14/h6,8-11H,4-5,7,12-13H2,1-3H3
InChIKeyIRKDZQZMTAKZKQ-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.13
Rot. Bonds7

About (2-methyl-1-phenylpropan-2-yl) hexanoate

(2-methyl-1-phenylpropan-2-yl) hexanoate (PubChem CID 71587848) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (2-methyl-1-phenylpropan-2-yl) hexanoate.

Molecular Properties

Compound Name(2-methyl-1-phenylpropan-2-yl) hexanoate
PubChem CID71587848
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(2-methyl-1-phenylpropan-2-yl) hexanoate
SMILESCCCCCC(=O)OC(C)(C)Cc1ccccc1
InChIInChI=1S/C16H24O2/c1-4-5-7-12-15(17)18-16(2,3)13-14-10-8-6-9-11-14/h6,8-11H,4-5,7,12-13H2,1-3H3
InChIKeyIRKDZQZMTAKZKQ-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-phenylpropan-2-yl) hexanoate?
The IUPAC name of (2-methyl-1-phenylpropan-2-yl) hexanoate (CID 71587848) is (2-methyl-1-phenylpropan-2-yl) hexanoate.
What is the SMILES notation for (2-methyl-1-phenylpropan-2-yl) hexanoate?
The canonical SMILES for (2-methyl-1-phenylpropan-2-yl) hexanoate is CCCCCC(=O)OC(C)(C)Cc1ccccc1.
What is the InChIKey of (2-methyl-1-phenylpropan-2-yl) hexanoate?
The InChIKey is IRKDZQZMTAKZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-5-7-12-15(17)18-16(2,3)13-14-10-8-6-9-11-14/h6,8-11H,4-5,7,12-13H2,1-3H3.
What are the key properties of (2-methyl-1-phenylpropan-2-yl) hexanoate?
(2-methyl-1-phenylpropan-2-yl) hexanoate has a molecular weight of 248.37 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-phenylpropan-2-yl) hexanoate is sourced from PubChem (CID 71587848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).