1-butoxybutan-2-yl carbamate

C9H19NO3 — CID 153396389

IUPAC1-butoxybutan-2-yl carbamate
SMILESCCCCOCC(CC)OC(N)=O
InChIInChI=1S/C9H19NO3/c1-3-5-6-12-7-8(4-2)13-9(10)11/h8H,3-7H2,1-2H3,(H2,10,11)
InChIKeyPWSQNCQLJQNAQL-UHFFFAOYSA-N
MW189.25 g/mol
LogP1.68
Rot. Bonds7

About 1-butoxybutan-2-yl carbamate

1-butoxybutan-2-yl carbamate (PubChem CID 153396389) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is 1-butoxybutan-2-yl carbamate.

Molecular Properties

Compound Name1-butoxybutan-2-yl carbamate
PubChem CID153396389
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name1-butoxybutan-2-yl carbamate
SMILESCCCCOCC(CC)OC(N)=O
InChIInChI=1S/C9H19NO3/c1-3-5-6-12-7-8(4-2)13-9(10)11/h8H,3-7H2,1-2H3,(H2,10,11)
InChIKeyPWSQNCQLJQNAQL-UHFFFAOYSA-N
XLogP1.68
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-2-chloropropanamide
CID 20565963
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
butyl pentan-3-yl carbonate
CID 155213116
butyl 2-(2-methoxybutoxy)ethyl carbonate
CID 87248025
1-butoxybutane;propan-2-one
CID 18424800
6-carbamoyloxyoctyl carbamate
CID 54036926
methyl (2R)-3-butoxy-2-methylpropanoate
CID 88918019
(2R)-1-butoxybutan-2-ol
CID 27255938
1-methyliodanuidylbutan-2-yl carbamate
CID 163440601
1-butoxy-2-[(2-methylpropan-2-yl)oxy]butane
CID 142260461
4-butoxy-3-ethoxybutanoic acid
CID 88787167
ethyl 3-(2-butoxyethoxy)-2-methylpropanoate
CID 115002806

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutan-2-yl carbamate?
The IUPAC name of 1-butoxybutan-2-yl carbamate (CID 153396389) is 1-butoxybutan-2-yl carbamate.
What is the SMILES notation for 1-butoxybutan-2-yl carbamate?
The canonical SMILES for 1-butoxybutan-2-yl carbamate is CCCCOCC(CC)OC(N)=O.
What is the InChIKey of 1-butoxybutan-2-yl carbamate?
The InChIKey is PWSQNCQLJQNAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-3-5-6-12-7-8(4-2)13-9(10)11/h8H,3-7H2,1-2H3,(H2,10,11).
What are the key properties of 1-butoxybutan-2-yl carbamate?
1-butoxybutan-2-yl carbamate has a molecular weight of 189.25 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutan-2-yl carbamate is sourced from PubChem (CID 153396389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).