4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol

C35H70O4 — CID 123259040

IUPAC4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol
SMILESCC(C)CCCC(C)CCCC1CCC(CC(C)(C)OCCC(C)(C)O)C(CC(C)(C)OCCC(C)(C)O)C1
InChIInChI=1S/C35H70O4/c1-27(2)14-12-15-28(3)16-13-17-29-18-19-30(25-34(8,9)38-22-20-32(4,5)36)31(24-29)26-35(10,11)39-23-21-33(6,7)37/h27-31,36-37H,12-26H2,1-11H3
InChIKeyVJZCEHTZYMIHPP-UHFFFAOYSA-N
MW554.94 g/mol
LogP9.34
Rot. Bonds20

About 4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol

4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol (PubChem CID 123259040) has the molecular formula C35H70O4 and a molecular weight of 554.94 g/mol. Its IUPAC name is 4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol
PubChem CID123259040
Molecular FormulaC35H70O4
Molecular Weight554.94 g/mol
Exact Mass554.53
IUPAC Name4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol
SMILESCC(C)CCCC(C)CCCC1CCC(CC(C)(C)OCCC(C)(C)O)C(CC(C)(C)OCCC(C)(C)O)C1
InChIInChI=1S/C35H70O4/c1-27(2)14-12-15-28(3)16-13-17-29-18-19-30(25-34(8,9)38-22-20-32(4,5)36)31(24-29)26-35(10,11)39-23-21-33(6,7)37/h27-31,36-37H,12-26H2,1-11H3
InChIKeyVJZCEHTZYMIHPP-UHFFFAOYSA-N
XLogP9.34
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.94
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol?
The IUPAC name of 4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol (CID 123259040) is 4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol.
What is the SMILES notation for 4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol?
The canonical SMILES for 4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol is CC(C)CCCC(C)CCCC1CCC(CC(C)(C)OCCC(C)(C)O)C(CC(C)(C)OCCC(C)(C)O)C1.
What is the InChIKey of 4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol?
The InChIKey is VJZCEHTZYMIHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70O4/c1-27(2)14-12-15-28(3)16-13-17-29-18-19-30(25-34(8,9)38-22-20-32(4,5)36)31(24-29)26-35(10,11)39-23-21-33(6,7)37/h27-31,36-37H,12-26H2,1-11H3.
What are the key properties of 4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol?
4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol has a molecular weight of 554.94 g/mol, XLogP of 9.34, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(4,8-dimethylnonyl)-2-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]cyclohexyl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-ol is sourced from PubChem (CID 123259040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).