1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate

C28H57NO7 — CID 146499397

IUPAC1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate
SMILESCCC(C)C(C)(NC(C)OC(=O)OC(C)(C)CC(C)OC(C)(C)CCOC(C)C)OCCC(C)(C)O
InChIInChI=1S/C28H57NO7/c1-14-21(4)28(13,33-18-15-25(7,8)31)29-23(6)34-24(30)36-27(11,12)19-22(5)35-26(9,10)16-17-32-20(2)3/h20-23,29,31H,14-19H2,1-13H3
InChIKeyIJLGANVJFLNKOZ-UHFFFAOYSA-N
MW519.76 g/mol
LogP6.18
Rot. Bonds18

About 1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate

1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate (PubChem CID 146499397) has the molecular formula C28H57NO7 and a molecular weight of 519.76 g/mol. Its IUPAC name is 1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate.

Molecular Properties

Compound Name1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate
PubChem CID146499397
Molecular FormulaC28H57NO7
Molecular Weight519.76 g/mol
Exact Mass519.41
IUPAC Name1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate
SMILESCCC(C)C(C)(NC(C)OC(=O)OC(C)(C)CC(C)OC(C)(C)CCOC(C)C)OCCC(C)(C)O
InChIInChI=1S/C28H57NO7/c1-14-21(4)28(13,33-18-15-25(7,8)31)29-23(6)34-24(30)36-27(11,12)19-22(5)35-26(9,10)16-17-32-20(2)3/h20-23,29,31H,14-19H2,1-13H3
InChIKeyIJLGANVJFLNKOZ-UHFFFAOYSA-N
XLogP6.18
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.76
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate with MolForge

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Launch Full Analysis

Related Compounds

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
[2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate
CID 139436782
2-methyl-4-[1-(methylamino)ethoxy]butan-2-ol
CID 153090500
2-methyl-4-[2,3,3,4-tetramethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxypentan-2-yl]oxybutan-2-ol
CID 90349773
(2,3-dimethyl-3-propan-2-yloxybutan-2-yl) 2-(3-hydroxy-3-methylbutoxy)ethyl carbonate
CID 139436783
N-(2-hydroxy-2,3-dimethylpentyl)-3-propan-2-yloxypropanamide
CID 111477947
2-[3-[2-hydroxy-3-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypropoxy]-3-methylbutoxy]-2,4,4,7-tetramethyloctan-3-one
CID 170259709
[3-[2-(3-methoxycarbonyloxy-3-methylbutoxy)propanoyloxy]-2-oxopropyl] 2-(3-methoxycarbonyloxy-3-methylbutoxy)-2-methylpropanoate
CID 155392948
butan-2-yl 2-butan-2-yloxycarbonyloxy-2-methylpropanoate
CID 166505189
2-methylhexan-2-yl 2-methylpentan-3-yl carbonate
CID 129274077
N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]acetamide
CID 142467765
2-methyl-N-propan-2-yl-2-(2-propan-2-yloxyethyl)pentan-1-amine
CID 62723212

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate?
The IUPAC name of 1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate (CID 146499397) is 1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate.
What is the SMILES notation for 1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate?
The canonical SMILES for 1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate is CCC(C)C(C)(NC(C)OC(=O)OC(C)(C)CC(C)OC(C)(C)CCOC(C)C)OCCC(C)(C)O.
What is the InChIKey of 1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate?
The InChIKey is IJLGANVJFLNKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO7/c1-14-21(4)28(13,33-18-15-25(7,8)31)29-23(6)34-24(30)36-27(11,12)19-22(5)35-26(9,10)16-17-32-20(2)3/h20-23,29,31H,14-19H2,1-13H3.
What are the key properties of 1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate?
1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate has a molecular weight of 519.76 g/mol, XLogP of 6.18, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate is sourced from PubChem (CID 146499397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).