4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane

C28H60O4 — CID 159037908

IUPAC4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane
SMILESCCCC(CCC)(COCC)COCC.CCCCC(CCCC)(COCC)COCC
InChIInChI=1S/C15H32O2.C13H28O2/c1-5-9-11-15(12-10-6-2,13-16-7-3)14-17-8-4;1-5-9-13(10-6-2,11-14-7-3)12-15-8-4/h5-14H2,1-4H3;5-12H2,1-4H3
InChIKeyJVRKEFVGEJQLJZ-UHFFFAOYSA-N
MW460.78 g/mol
LogP8.07
Rot. Bonds22

About 4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane

4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane (PubChem CID 159037908) has the molecular formula C28H60O4 and a molecular weight of 460.78 g/mol. Its IUPAC name is 4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane.

Molecular Properties

Compound Name4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane
PubChem CID159037908
Molecular FormulaC28H60O4
Molecular Weight460.78 g/mol
Exact Mass460.45
IUPAC Name4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane
SMILESCCCC(CCC)(COCC)COCC.CCCCC(CCCC)(COCC)COCC
InChIInChI=1S/C15H32O2.C13H28O2/c1-5-9-11-15(12-10-6-2,13-16-7-3)14-17-8-4;1-5-9-13(10-6-2,11-14-7-3)12-15-8-4/h5-14H2,1-4H3;5-12H2,1-4H3
InChIKeyJVRKEFVGEJQLJZ-UHFFFAOYSA-N
XLogP8.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.78
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(bromomethyl)-4-(octoxymethyl)heptane
CID 65005941
azane;1-ethoxy-2,2-dimethyldecane
CID 175176661
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CID 71310126
8-(ethoxymethyl)-8-ethyl-3,3-difluoro-2,2-dimethyldecane
CID 118527073

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane?
The IUPAC name of 4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane (CID 159037908) is 4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane.
What is the SMILES notation for 4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane?
The canonical SMILES for 4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane is CCCC(CCC)(COCC)COCC.CCCCC(CCCC)(COCC)COCC.
What is the InChIKey of 4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane?
The InChIKey is JVRKEFVGEJQLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O2.C13H28O2/c1-5-9-11-15(12-10-6-2,13-16-7-3)14-17-8-4;1-5-9-13(10-6-2,11-14-7-3)12-15-8-4/h5-14H2,1-4H3;5-12H2,1-4H3.
What are the key properties of 4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane?
4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane has a molecular weight of 460.78 g/mol, XLogP of 8.07, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(ethoxymethyl)heptane;5,5-bis(ethoxymethyl)nonane is sourced from PubChem (CID 159037908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).