butyl-(2,3-dihydroxy-1-propanoyloxypropyl)carbamic acid

C11H21NO6 — CID 87452004

IUPACbutyl-(2,3-dihydroxy-1-propanoyloxypropyl)carbamic acid
SMILESCCCCN(C(=O)O)C(OC(=O)CC)C(O)CO
InChIInChI=1S/C11H21NO6/c1-3-5-6-12(11(16)17)10(8(14)7-13)18-9(15)4-2/h8,10,13-14H,3-7H2,1-2H3,(H,16,17)
InChIKeyFGCLJRIBYMHXQG-UHFFFAOYSA-N
MW263.29 g/mol
LogP0.40
Rot. Bonds8

About butyl-(2,3-dihydroxy-1-propanoyloxypropyl)carbamic acid

butyl-(2,3-dihydroxy-1-propanoyloxypropyl)carbamic acid (PubChem CID 87452004) has the molecular formula C11H21NO6 and a molecular weight of 263.29 g/mol. Its IUPAC name is butyl-(2,3-dihydroxy-1-propanoyloxypropyl)carbamic acid.

Molecular Properties

Compound Namebutyl-(2,3-dihydroxy-1-propanoyloxypropyl)carbamic acid
PubChem CID87452004
Molecular FormulaC11H21NO6
Molecular Weight263.29 g/mol
Exact Mass263.14
IUPAC Namebutyl-(2,3-dihydroxy-1-propanoyloxypropyl)carbamic acid
SMILESCCCCN(C(=O)O)C(OC(=O)CC)C(O)CO
InChIInChI=1S/C11H21NO6/c1-3-5-6-12(11(16)17)10(8(14)7-13)18-9(15)4-2/h8,10,13-14H,3-7H2,1-2H3,(H,16,17)
InChIKeyFGCLJRIBYMHXQG-UHFFFAOYSA-N
XLogP0.40
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl(propan-2-yl)carbamic acid
CID 87287717
[(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate
CID 102116279
1,5-bis[butyl(carboxy)amino]pentan-3-yl-butylcarbamic acid
CID 174982637
hexan-2-yl propanoate
CID 54289868
1-propanoyloxyoctadecyl propanoate
CID 154386000
butyl-[5-(diethylamino)pentan-2-yl]carbamic acid
CID 57352771
[1,5-bis[2-[butyl(carboxy)amino]ethoxy]-1,5-dioxopentan-2-yl]-butylcarbamic acid
CID 175073249
tetradecan-6-yl propanoate
CID 15483723
octadecan-7-yl propanoate
CID 87732278
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
(dibutylamino) propanoate
CID 154448533
1,2,3-trihydroxypropyl heptadecanoate
CID 140728349

Frequently Asked Questions

What is the IUPAC name of butyl-(2,3-dihydroxy-1-propanoyloxypropyl)carbamic acid?
The IUPAC name of butyl-(2,3-dihydroxy-1-propanoyloxypropyl)carbamic acid (CID 87452004) is butyl-(2,3-dihydroxy-1-propanoyloxypropyl)carbamic acid.
What is the SMILES notation for butyl-(2,3-dihydroxy-1-propanoyloxypropyl)carbamic acid?
The canonical SMILES for butyl-(2,3-dihydroxy-1-propanoyloxypropyl)carbamic acid is CCCCN(C(=O)O)C(OC(=O)CC)C(O)CO.
What is the InChIKey of butyl-(2,3-dihydroxy-1-propanoyloxypropyl)carbamic acid?
The InChIKey is FGCLJRIBYMHXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6/c1-3-5-6-12(11(16)17)10(8(14)7-13)18-9(15)4-2/h8,10,13-14H,3-7H2,1-2H3,(H,16,17).
What are the key properties of butyl-(2,3-dihydroxy-1-propanoyloxypropyl)carbamic acid?
butyl-(2,3-dihydroxy-1-propanoyloxypropyl)carbamic acid has a molecular weight of 263.29 g/mol, XLogP of 0.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(2,3-dihydroxy-1-propanoyloxypropyl)carbamic acid is sourced from PubChem (CID 87452004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).