(1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate

C27H54N2O6 — CID 173281378

IUPAC(1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate
SMILESCCCCCCCOC(=O)C(CCCC)NC(=O)O.CCCCCCCOC(=O)C(N)CCCC
InChIInChI=1S/C14H27NO4.C13H27NO2/c1-3-5-7-8-9-11-19-13(16)12(10-6-4-2)15-14(17)18;1-3-5-7-8-9-11-16-13(15)12(14)10-6-4-2/h12,15H,3-11H2,1-2H3,(H,17,18);12H,3-11,14H2,1-2H3
InChIKeyVUNYPZIJLCFYCP-UHFFFAOYSA-N
MW502.74 g/mol
LogP6.34
Rot. Bonds21

About (1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate

(1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate (PubChem CID 173281378) has the molecular formula C27H54N2O6 and a molecular weight of 502.74 g/mol. Its IUPAC name is (1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate.

Molecular Properties

Compound Name(1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate
PubChem CID173281378
Molecular FormulaC27H54N2O6
Molecular Weight502.74 g/mol
Exact Mass502.40
IUPAC Name(1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate
SMILESCCCCCCCOC(=O)C(CCCC)NC(=O)O.CCCCCCCOC(=O)C(N)CCCC
InChIInChI=1S/C14H27NO4.C13H27NO2/c1-3-5-7-8-9-11-19-13(16)12(10-6-4-2)15-14(17)18;1-3-5-7-8-9-11-16-13(15)12(14)10-6-4-2/h12,15H,3-11H2,1-2H3,(H,17,18);12H,3-11,14H2,1-2H3
InChIKeyVUNYPZIJLCFYCP-UHFFFAOYSA-N
XLogP6.34
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.34
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-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate
CID 173281200
(1-octoxy-1-oxoheptan-2-yl)carbamic acid
CID 21259369
hexadecyl (2S)-2-aminohexanoate
CID 10808138
dodecyl 2-aminododecanoate
CID 175586127
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
heptyl 2-aminopentanoate
CID 61302463
heptyl (2R)-2-aminopentanoate
CID 107565724
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808

Frequently Asked Questions

What is the IUPAC name of (1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate?
The IUPAC name of (1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate (CID 173281378) is (1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate.
What is the SMILES notation for (1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate?
The canonical SMILES for (1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate is CCCCCCCOC(=O)C(CCCC)NC(=O)O.CCCCCCCOC(=O)C(N)CCCC.
What is the InChIKey of (1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate?
The InChIKey is VUNYPZIJLCFYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4.C13H27NO2/c1-3-5-7-8-9-11-19-13(16)12(10-6-4-2)15-14(17)18;1-3-5-7-8-9-11-16-13(15)12(14)10-6-4-2/h12,15H,3-11H2,1-2H3,(H,17,18);12H,3-11,14H2,1-2H3.
What are the key properties of (1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate?
(1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate has a molecular weight of 502.74 g/mol, XLogP of 6.34, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate is sourced from PubChem (CID 173281378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).