(1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate

C25H50N2O6 — CID 173281200

IUPAC(1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate
SMILESCCCCCOC(=O)C(CCCCC)NC(=O)O.CCCCCOC(=O)C(N)CCCCC
InChIInChI=1S/C13H25NO4.C12H25NO2/c1-3-5-7-9-11(14-13(16)17)12(15)18-10-8-6-4-2;1-3-5-7-9-11(13)12(14)15-10-8-6-4-2/h11,14H,3-10H2,1-2H3,(H,16,17);11H,3-10,13H2,1-2H3
InChIKeyVUNHXVUGXYZQNQ-UHFFFAOYSA-N
MW474.68 g/mol
LogP5.56
Rot. Bonds19

About (1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate

(1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate (PubChem CID 173281200) has the molecular formula C25H50N2O6 and a molecular weight of 474.68 g/mol. Its IUPAC name is (1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate.

Molecular Properties

Compound Name(1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate
PubChem CID173281200
Molecular FormulaC25H50N2O6
Molecular Weight474.68 g/mol
Exact Mass474.37
IUPAC Name(1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate
SMILESCCCCCOC(=O)C(CCCCC)NC(=O)O.CCCCCOC(=O)C(N)CCCCC
InChIInChI=1S/C13H25NO4.C12H25NO2/c1-3-5-7-9-11(14-13(16)17)12(15)18-10-8-6-4-2;1-3-5-7-9-11(13)12(14)15-10-8-6-4-2/h11,14H,3-10H2,1-2H3,(H,16,17);11H,3-10,13H2,1-2H3
InChIKeyVUNHXVUGXYZQNQ-UHFFFAOYSA-N
XLogP5.56
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate
CID 173280912
(1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate
CID 173281378
(1-octoxy-1-oxoheptan-2-yl)carbamic acid
CID 21259369
dodecyl 2-aminododecanoate
CID 175586127
hexadecyl (2S)-2-aminohexanoate
CID 10808138
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
pentadecyl 2-(methoxycarbonylamino)octanoate
CID 91726033
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate?
The IUPAC name of (1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate (CID 173281200) is (1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate.
What is the SMILES notation for (1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate?
The canonical SMILES for (1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate is CCCCCOC(=O)C(CCCCC)NC(=O)O.CCCCCOC(=O)C(N)CCCCC.
What is the InChIKey of (1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate?
The InChIKey is VUNHXVUGXYZQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4.C12H25NO2/c1-3-5-7-9-11(14-13(16)17)12(15)18-10-8-6-4-2;1-3-5-7-9-11(13)12(14)15-10-8-6-4-2/h11,14H,3-10H2,1-2H3,(H,16,17);11H,3-10,13H2,1-2H3.
What are the key properties of (1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate?
(1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate has a molecular weight of 474.68 g/mol, XLogP of 5.56, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate is sourced from PubChem (CID 173281200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).