2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid

C13H27NO4 — CID 123941511

IUPAC2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid
SMILESCCC(C)(C)OCCC(C)(C)OCCNC(=O)O
InChIInChI=1S/C13H27NO4/c1-6-12(2,3)17-9-7-13(4,5)18-10-8-14-11(15)16/h14H,6-10H2,1-5H3,(H,15,16)
InChIKeyCDMFMPLIKFEPHL-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.64
Rot. Bonds9

About 2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid

2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid (PubChem CID 123941511) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid.

Molecular Properties

Compound Name2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid
PubChem CID123941511
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid
SMILESCCC(C)(C)OCCC(C)(C)OCCNC(=O)O
InChIInChI=1S/C13H27NO4/c1-6-12(2,3)17-9-7-13(4,5)18-10-8-14-11(15)16/h14H,6-10H2,1-5H3,(H,15,16)
InChIKeyCDMFMPLIKFEPHL-UHFFFAOYSA-N
XLogP2.64
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(2-methylbutan-2-yloxy)ethyl]carbamate
CID 130655244
[3-[(3-amino-3-oxopropyl)-[2-[(3-amino-3-oxopropyl)-[3-[[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxycarbonylamino]propanoyl]amino]ethyl]amino]-3-oxopropyl]carbamic acid
CID 143730818
N-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]acetamide
CID 88555245
5-methyl-5-[3-methyl-3-[2-(propylamino)ethoxy]butoxy]hexan-2-one
CID 172602784
4-[3-(2-methoxyethoxy)-3-methylbutoxy]-4-methylpentanoic acid
CID 142009252
N-[3-[3-(2-aminoethoxy)-3-methylbutoxy]-3-methylbutyl]acetamide
CID 122606411
N-[2-[2-methyl-4-[2-methyl-4-(methylamino)butan-2-yl]oxybutan-2-yl]oxyethyl]-5-oxohexanamide
CID 144763173
[3-[[ethyl(methyl)amino]methoxy]-3-methylbutyl]carbamic acid;2-methylpropane-2-thiol
CID 144923798
3-ethyl-3-methyl-5-[2-methyl-4-(methylamino)butan-2-yl]oxypentan-2-one
CID 142391928
N-butyl-4-[4-[[2,2-dimethyl-4-(2-methyl-4-propoxybutan-2-yl)oxybutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanamide
CID 162756252
N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]acetamide
CID 142467765
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide
CID 138710128

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid?
The IUPAC name of 2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid (CID 123941511) is 2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid.
What is the SMILES notation for 2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid?
The canonical SMILES for 2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid is CCC(C)(C)OCCC(C)(C)OCCNC(=O)O.
What is the InChIKey of 2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid?
The InChIKey is CDMFMPLIKFEPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4/c1-6-12(2,3)17-9-7-13(4,5)18-10-8-14-11(15)16/h14H,6-10H2,1-5H3,(H,15,16).
What are the key properties of 2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid?
2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid has a molecular weight of 261.36 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid is sourced from PubChem (CID 123941511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).