(1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate

C45H90N2O6 — CID 173280912

IUPAC(1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCCC)NC(=O)O.CCCCCCCCCCCCCCCCOC(=O)C(N)CCCC
InChIInChI=1S/C23H45NO4.C22H45NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-28-22(25)21(19-6-4-2)24-23(26)27;1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25-22(24)21(23)19-6-4-2/h21,24H,3-20H2,1-2H3,(H,26,27);21H,3-20,23H2,1-2H3
InChIKeyCGXQBTXLFUVENW-UHFFFAOYSA-N
MW755.22 g/mol
LogP13.37
Rot. Bonds39

About (1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate

(1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate (PubChem CID 173280912) has the molecular formula C45H90N2O6 and a molecular weight of 755.22 g/mol. Its IUPAC name is (1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate.

Molecular Properties

Compound Name(1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate
PubChem CID173280912
Molecular FormulaC45H90N2O6
Molecular Weight755.22 g/mol
Exact Mass754.68
IUPAC Name(1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCCC)NC(=O)O.CCCCCCCCCCCCCCCCOC(=O)C(N)CCCC
InChIInChI=1S/C23H45NO4.C22H45NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-28-22(25)21(19-6-4-2)24-23(26)27;1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25-22(24)21(23)19-6-4-2/h21,24H,3-20H2,1-2H3,(H,26,27);21H,3-20,23H2,1-2H3
InChIKeyCGXQBTXLFUVENW-UHFFFAOYSA-N
XLogP13.37
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.22
LogP ≤ 513.37
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-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate
CID 173281378
(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-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate?
The IUPAC name of (1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate (CID 173280912) is (1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate.
What is the SMILES notation for (1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate?
The canonical SMILES for (1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate is CCCCCCCCCCCCCCCCOC(=O)C(CCCC)NC(=O)O.CCCCCCCCCCCCCCCCOC(=O)C(N)CCCC.
What is the InChIKey of (1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate?
The InChIKey is CGXQBTXLFUVENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO4.C22H45NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-28-22(25)21(19-6-4-2)24-23(26)27;1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25-22(24)21(23)19-6-4-2/h21,24H,3-20H2,1-2H3,(H,26,27);21H,3-20,23H2,1-2H3.
What are the key properties of (1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate?
(1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate has a molecular weight of 755.22 g/mol, XLogP of 13.37, 39 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate is sourced from PubChem (CID 173280912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).