[2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid

C13H25NO4 — CID 87744271

IUPAC[2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid
SMILESCCCCOC(=O)CC(CNC(=O)O)CC(C)C
InChIInChI=1S/C13H25NO4/c1-4-5-6-18-12(15)8-11(7-10(2)3)9-14-13(16)17/h10-11,14H,4-9H2,1-3H3,(H,16,17)
InChIKeyISWXOSGUNMVYLD-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.65
Rot. Bonds9

About [2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid

[2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid (PubChem CID 87744271) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is [2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid.

Molecular Properties

Compound Name[2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid
PubChem CID87744271
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name[2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid
SMILESCCCCOC(=O)CC(CNC(=O)O)CC(C)C
InChIInChI=1S/C13H25NO4/c1-4-5-6-18-12(15)8-11(7-10(2)3)9-14-13(16)17/h10-11,14H,4-9H2,1-3H3,(H,16,17)
InChIKeyISWXOSGUNMVYLD-UHFFFAOYSA-N
XLogP2.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.65
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

[(2S)-2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid
CID 87744270
propyl (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate
CID 25122120
(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid
CID 104877611
butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate
CID 167423962
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458
(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid
CID 114246037
butyl 3-dodecylheptadecanoate
CID 23148765
ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate
CID 156715100
dihexyl 3-(3-methylbutyl)pentanedioate
CID 171439359
3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155440
nonyl 3-methylbutanoate
CID 5463914
1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate
CID 139971649

Frequently Asked Questions

What is the IUPAC name of [2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid?
The IUPAC name of [2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid (CID 87744271) is [2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid.
What is the SMILES notation for [2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid?
The canonical SMILES for [2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid is CCCCOC(=O)CC(CNC(=O)O)CC(C)C.
What is the InChIKey of [2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid?
The InChIKey is ISWXOSGUNMVYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-4-5-6-18-12(15)8-11(7-10(2)3)9-14-13(16)17/h10-11,14H,4-9H2,1-3H3,(H,16,17).
What are the key properties of [2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid?
[2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid has a molecular weight of 259.35 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid is sourced from PubChem (CID 87744271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).