[3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate

C39H75NO6 — CID 140500234

IUPAC[3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate
SMILESCC(C)(C)CCC(C)(C(=O)OCC(O)CN(CC(O)COC(=O)C(C)(CC(C)(C)C)CC(C)(C)C)CC1CCCCC1)C(C)(C)C
InChIInChI=1S/C39H75NO6/c1-34(2,3)20-21-39(14,37(10,11)12)33(44)46-26-31(42)24-40(22-29-18-16-15-17-19-29)23-30(41)25-45-32(43)38(13,27-35(4,5)6)28-36(7,8)9/h29-31,41-42H,15-28H2,1-14H3
InChIKeyPSAHPMJTOWLFRI-UHFFFAOYSA-N
MW654.03 g/mol
LogP8.43
Rot. Bonds16

About [3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate

[3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate (PubChem CID 140500234) has the molecular formula C39H75NO6 and a molecular weight of 654.03 g/mol. Its IUPAC name is [3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate.

Molecular Properties

Compound Name[3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate
PubChem CID140500234
Molecular FormulaC39H75NO6
Molecular Weight654.03 g/mol
Exact Mass653.56
IUPAC Name[3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate
SMILESCC(C)(C)CCC(C)(C(=O)OCC(O)CN(CC(O)COC(=O)C(C)(CC(C)(C)C)CC(C)(C)C)CC1CCCCC1)C(C)(C)C
InChIInChI=1S/C39H75NO6/c1-34(2,3)20-21-39(14,37(10,11)12)33(44)46-26-31(42)24-40(22-29-18-16-15-17-19-29)23-30(41)25-45-32(43)38(13,27-35(4,5)6)28-36(7,8)9/h29-31,41-42H,15-28H2,1-14H3
InChIKeyPSAHPMJTOWLFRI-UHFFFAOYSA-N
XLogP8.43
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.03
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate?
The IUPAC name of [3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate (CID 140500234) is [3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate.
What is the SMILES notation for [3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate?
The canonical SMILES for [3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate is CC(C)(C)CCC(C)(C(=O)OCC(O)CN(CC(O)COC(=O)C(C)(CC(C)(C)C)CC(C)(C)C)CC1CCCCC1)C(C)(C)C.
What is the InChIKey of [3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate?
The InChIKey is PSAHPMJTOWLFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H75NO6/c1-34(2,3)20-21-39(14,37(10,11)12)33(44)46-26-31(42)24-40(22-29-18-16-15-17-19-29)23-30(41)25-45-32(43)38(13,27-35(4,5)6)28-36(7,8)9/h29-31,41-42H,15-28H2,1-14H3.
What are the key properties of [3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate?
[3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate has a molecular weight of 654.03 g/mol, XLogP of 8.43, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate is sourced from PubChem (CID 140500234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).