(3-butyl-2-oxooctyl)carbamic acid

C13H25NO3 — CID 126513062

IUPAC(3-butyl-2-oxooctyl)carbamic acid
SMILESCCCCCC(CCCC)C(=O)CNC(=O)O
InChIInChI=1S/C13H25NO3/c1-3-5-7-9-11(8-6-4-2)12(15)10-14-13(16)17/h11,14H,3-10H2,1-2H3,(H,16,17)
InChIKeyIYUFZXUPZUMVLO-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.21
Rot. Bonds10

About (3-butyl-2-oxooctyl)carbamic acid

(3-butyl-2-oxooctyl)carbamic acid (PubChem CID 126513062) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (3-butyl-2-oxooctyl)carbamic acid.

Molecular Properties

Compound Name(3-butyl-2-oxooctyl)carbamic acid
PubChem CID126513062
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(3-butyl-2-oxooctyl)carbamic acid
SMILESCCCCCC(CCCC)C(=O)CNC(=O)O
InChIInChI=1S/C13H25NO3/c1-3-5-7-9-11(8-6-4-2)12(15)10-14-13(16)17/h11,14H,3-10H2,1-2H3,(H,16,17)
InChIKeyIYUFZXUPZUMVLO-UHFFFAOYSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-butyldecanoic acid
CID 98176194
2-butyltetradecanamide
CID 57191211
2-butyldodecanamide
CID 88685822
acetic acid;2-butylhexadecanamide
CID 174441858
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
azane;2,7-dibutyloctanedioic acid
CID 174821009

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2-oxooctyl)carbamic acid?
The IUPAC name of (3-butyl-2-oxooctyl)carbamic acid (CID 126513062) is (3-butyl-2-oxooctyl)carbamic acid.
What is the SMILES notation for (3-butyl-2-oxooctyl)carbamic acid?
The canonical SMILES for (3-butyl-2-oxooctyl)carbamic acid is CCCCCC(CCCC)C(=O)CNC(=O)O.
What is the InChIKey of (3-butyl-2-oxooctyl)carbamic acid?
The InChIKey is IYUFZXUPZUMVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-5-7-9-11(8-6-4-2)12(15)10-14-13(16)17/h11,14H,3-10H2,1-2H3,(H,16,17).
What are the key properties of (3-butyl-2-oxooctyl)carbamic acid?
(3-butyl-2-oxooctyl)carbamic acid has a molecular weight of 243.35 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2-oxooctyl)carbamic acid is sourced from PubChem (CID 126513062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).