methyl 2,4-dimethyl-3-(oxan-2-yloxy)heptanoate

C15H28O4 — CID 14280461

IUPACmethyl 2,4-dimethyl-3-(oxan-2-yloxy)heptanoate
SMILESCCCC(C)C(OC1CCCCO1)C(C)C(=O)OC
InChIInChI=1S/C15H28O4/c1-5-8-11(2)14(12(3)15(16)17-4)19-13-9-6-7-10-18-13/h11-14H,5-10H2,1-4H3
InChIKeyJTTBPZMZOYXFGP-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.14
Rot. Bonds7

About methyl 2,4-dimethyl-3-(oxan-2-yloxy)heptanoate

methyl 2,4-dimethyl-3-(oxan-2-yloxy)heptanoate (PubChem CID 14280461) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is methyl 2,4-dimethyl-3-(oxan-2-yloxy)heptanoate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-3-(oxan-2-yloxy)heptanoate
PubChem CID14280461
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namemethyl 2,4-dimethyl-3-(oxan-2-yloxy)heptanoate
SMILESCCCC(C)C(OC1CCCCO1)C(C)C(=O)OC
InChIInChI=1S/C15H28O4/c1-5-8-11(2)14(12(3)15(16)17-4)19-13-9-6-7-10-18-13/h11-14H,5-10H2,1-4H3
InChIKeyJTTBPZMZOYXFGP-UHFFFAOYSA-N
XLogP3.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-3-(oxan-2-yloxy)heptanoate?
The IUPAC name of methyl 2,4-dimethyl-3-(oxan-2-yloxy)heptanoate (CID 14280461) is methyl 2,4-dimethyl-3-(oxan-2-yloxy)heptanoate.
What is the SMILES notation for methyl 2,4-dimethyl-3-(oxan-2-yloxy)heptanoate?
The canonical SMILES for methyl 2,4-dimethyl-3-(oxan-2-yloxy)heptanoate is CCCC(C)C(OC1CCCCO1)C(C)C(=O)OC.
What is the InChIKey of methyl 2,4-dimethyl-3-(oxan-2-yloxy)heptanoate?
The InChIKey is JTTBPZMZOYXFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-8-11(2)14(12(3)15(16)17-4)19-13-9-6-7-10-18-13/h11-14H,5-10H2,1-4H3.
What are the key properties of methyl 2,4-dimethyl-3-(oxan-2-yloxy)heptanoate?
methyl 2,4-dimethyl-3-(oxan-2-yloxy)heptanoate has a molecular weight of 272.38 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-3-(oxan-2-yloxy)heptanoate is sourced from PubChem (CID 14280461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).