[1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate

C16H24O4 — CID 19985357

IUPAC[1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate
SMILESCOCC(COC)(CC(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C16H24O4/c1-13(2)10-16(11-18-3,12-19-4)20-15(17)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3
InChIKeyNVGULOOULKEAMK-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.92
Rot. Bonds8

About [1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate

[1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate (PubChem CID 19985357) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is [1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate.

Molecular Properties

Compound Name[1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate
PubChem CID19985357
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name[1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate
SMILESCOCC(COC)(CC(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C16H24O4/c1-13(2)10-16(11-18-3,12-19-4)20-15(17)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3
InChIKeyNVGULOOULKEAMK-UHFFFAOYSA-N
XLogP2.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
2,2,4-trimethylpentyl benzoate
CID 146500869
(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
CID 23125850
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
methyl benzoate;2-methylpropan-1-ol
CID 69407319
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
(3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate
CID 174411625
CID 162139404
CID 162139404
methyl benzoate azide
CID 161139797
1,1,1-trichloropropan-2-yl benzoate
CID 569862

Frequently Asked Questions

What is the IUPAC name of [1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate?
The IUPAC name of [1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate (CID 19985357) is [1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate.
What is the SMILES notation for [1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate?
The canonical SMILES for [1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate is COCC(COC)(CC(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate?
The InChIKey is NVGULOOULKEAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-13(2)10-16(11-18-3,12-19-4)20-15(17)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3.
What are the key properties of [1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate?
[1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate has a molecular weight of 280.36 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate is sourced from PubChem (CID 19985357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).