benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate

C20H30O4 — CID 10568752

IUPACbenzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
SMILESCC(C)CCC(CC(=O)OCc1ccccc1)OC1CCCCO1
InChIInChI=1S/C20H30O4/c1-16(2)11-12-18(24-20-10-6-7-13-22-20)14-19(21)23-15-17-8-4-3-5-9-17/h3-5,8-9,16,18,20H,6-7,10-15H2,1-2H3
InChIKeyIJPZISYWEHQBHW-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.47
Rot. Bonds9

About benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate

benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate (PubChem CID 10568752) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate.

Molecular Properties

Compound Namebenzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
PubChem CID10568752
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namebenzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
SMILESCC(C)CCC(CC(=O)OCc1ccccc1)OC1CCCCO1
InChIInChI=1S/C20H30O4/c1-16(2)11-12-18(24-20-10-6-7-13-22-20)14-19(21)23-15-17-8-4-3-5-9-17/h3-5,8-9,16,18,20H,6-7,10-15H2,1-2H3
InChIKeyIJPZISYWEHQBHW-UHFFFAOYSA-N
XLogP4.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
CID 139682584
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate
CID 68826511
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
(3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 18633321
benzyl N-[(2S)-1-[[(2S)-1-[[2-(oxan-2-yloxy)-4-phenylbutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 102453328
benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate
CID 10499333
(5S)-5-(oxan-2-yloxy)-6-phenylmethoxyhexan-1-ol
CID 10590934
(3S)-N-benzyl-4-hydroxy-3-(oxan-2-yloxy)butanamide
CID 139705725
benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate
CID 10304806
2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane
CID 174209322

Frequently Asked Questions

What is the IUPAC name of benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate?
The IUPAC name of benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate (CID 10568752) is benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate.
What is the SMILES notation for benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate?
The canonical SMILES for benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate is CC(C)CCC(CC(=O)OCc1ccccc1)OC1CCCCO1.
What is the InChIKey of benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate?
The InChIKey is IJPZISYWEHQBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-16(2)11-12-18(24-20-10-6-7-13-22-20)14-19(21)23-15-17-8-4-3-5-9-17/h3-5,8-9,16,18,20H,6-7,10-15H2,1-2H3.
What are the key properties of benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate?
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate has a molecular weight of 334.46 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate is sourced from PubChem (CID 10568752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).