2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol

C25H52O4 — CID 87098256

IUPAC2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol
SMILESCC(C)OCCC(C)(C)C(C)(C)OC(C)CC(C)(C)C(C)(C)OCCC(C)(C)O
InChIInChI=1S/C25H52O4/c1-19(2)27-16-14-21(4,5)25(12,13)29-20(3)18-22(6,7)24(10,11)28-17-15-23(8,9)26/h19-20,26H,14-18H2,1-13H3
InChIKeyNGHMZERRUXCBGB-UHFFFAOYSA-N
MW416.69 g/mol
LogP6.38
Rot. Bonds14

About 2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol

2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol (PubChem CID 87098256) has the molecular formula C25H52O4 and a molecular weight of 416.69 g/mol. Its IUPAC name is 2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol.

Molecular Properties

Compound Name2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol
PubChem CID87098256
Molecular FormulaC25H52O4
Molecular Weight416.69 g/mol
Exact Mass416.39
IUPAC Name2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol
SMILESCC(C)OCCC(C)(C)C(C)(C)OC(C)CC(C)(C)C(C)(C)OCCC(C)(C)O
InChIInChI=1S/C25H52O4/c1-19(2)27-16-14-21(4,5)25(12,13)29-20(3)18-22(6,7)24(10,11)28-17-15-23(8,9)26/h19-20,26H,14-18H2,1-13H3
InChIKeyNGHMZERRUXCBGB-UHFFFAOYSA-N
XLogP6.38
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol?
The IUPAC name of 2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol (CID 87098256) is 2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol.
What is the SMILES notation for 2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol?
The canonical SMILES for 2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol is CC(C)OCCC(C)(C)C(C)(C)OC(C)CC(C)(C)C(C)(C)OCCC(C)(C)O.
What is the InChIKey of 2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol?
The InChIKey is NGHMZERRUXCBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O4/c1-19(2)27-16-14-21(4,5)25(12,13)29-20(3)18-22(6,7)24(10,11)28-17-15-23(8,9)26/h19-20,26H,14-18H2,1-13H3.
What are the key properties of 2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol?
2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol has a molecular weight of 416.69 g/mol, XLogP of 6.38, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol is sourced from PubChem (CID 87098256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).