3-[2,3-bis(2-ethylhexoxy)propoxymethyl]heptane

C27H56O3 — CID 71373258

IUPAC3-[2,3-bis(2-ethylhexoxy)propoxymethyl]heptane
SMILESCCCCC(CC)COCC(COCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C27H56O3/c1-7-13-16-24(10-4)19-28-22-27(30-21-26(12-6)18-15-9-3)23-29-20-25(11-5)17-14-8-2/h24-27H,7-23H2,1-6H3
InChIKeyUZVUYPLGXPRRJM-UHFFFAOYSA-N
MW428.74 g/mol
LogP8.05
Rot. Bonds23

About 3-[2,3-bis(2-ethylhexoxy)propoxymethyl]heptane

3-[2,3-bis(2-ethylhexoxy)propoxymethyl]heptane (PubChem CID 71373258) has the molecular formula C27H56O3 and a molecular weight of 428.74 g/mol. Its IUPAC name is 3-[2,3-bis(2-ethylhexoxy)propoxymethyl]heptane.

Molecular Properties

Compound Name3-[2,3-bis(2-ethylhexoxy)propoxymethyl]heptane
PubChem CID71373258
Molecular FormulaC27H56O3
Molecular Weight428.74 g/mol
Exact Mass428.42
IUPAC Name3-[2,3-bis(2-ethylhexoxy)propoxymethyl]heptane
SMILESCCCCC(CC)COCC(COCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C27H56O3/c1-7-13-16-24(10-4)19-28-22-27(30-21-26(12-6)18-15-9-3)23-29-20-25(11-5)17-14-8-2/h24-27H,7-23H2,1-6H3
InChIKeyUZVUYPLGXPRRJM-UHFFFAOYSA-N
XLogP8.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.74
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(2-ethylhexoxy)propoxymethyl]heptane?
The IUPAC name of 3-[2,3-bis(2-ethylhexoxy)propoxymethyl]heptane (CID 71373258) is 3-[2,3-bis(2-ethylhexoxy)propoxymethyl]heptane.
What is the SMILES notation for 3-[2,3-bis(2-ethylhexoxy)propoxymethyl]heptane?
The canonical SMILES for 3-[2,3-bis(2-ethylhexoxy)propoxymethyl]heptane is CCCCC(CC)COCC(COCC(CC)CCCC)OCC(CC)CCCC.
What is the InChIKey of 3-[2,3-bis(2-ethylhexoxy)propoxymethyl]heptane?
The InChIKey is UZVUYPLGXPRRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O3/c1-7-13-16-24(10-4)19-28-22-27(30-21-26(12-6)18-15-9-3)23-29-20-25(11-5)17-14-8-2/h24-27H,7-23H2,1-6H3.
What are the key properties of 3-[2,3-bis(2-ethylhexoxy)propoxymethyl]heptane?
3-[2,3-bis(2-ethylhexoxy)propoxymethyl]heptane has a molecular weight of 428.74 g/mol, XLogP of 8.05, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(2-ethylhexoxy)propoxymethyl]heptane is sourced from PubChem (CID 71373258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).