hexadecyl 2-(ethoxycarbonylamino)hexanoate

C25H49NO4 — CID 91723079

IUPAChexadecyl 2-(ethoxycarbonylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCCC)NC(=O)OCC
InChIInChI=1S/C25H49NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-30-24(27)23(21-8-5-2)26-25(28)29-6-3/h23H,4-22H2,1-3H3,(H,26,28)
InChIKeyMEBWFWYHTXVLFR-UHFFFAOYSA-N
MW427.67 g/mol
LogP7.32
Rot. Bonds21

About hexadecyl 2-(ethoxycarbonylamino)hexanoate

hexadecyl 2-(ethoxycarbonylamino)hexanoate (PubChem CID 91723079) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is hexadecyl 2-(ethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namehexadecyl 2-(ethoxycarbonylamino)hexanoate
PubChem CID91723079
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Namehexadecyl 2-(ethoxycarbonylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCCC)NC(=O)OCC
InChIInChI=1S/C25H49NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-30-24(27)23(21-8-5-2)26-25(28)29-6-3/h23H,4-22H2,1-3H3,(H,26,28)
InChIKeyMEBWFWYHTXVLFR-UHFFFAOYSA-N
XLogP7.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
pentadecyl 2-(methoxycarbonylamino)octanoate
CID 91726033
(1-octoxy-1-oxoheptan-2-yl)carbamic acid
CID 21259369
dodecyl 2-(prop-2-enoxycarbonylamino)octanoate
CID 91732520
heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate
CID 91725598
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate
CID 91722992
heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726565

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-(ethoxycarbonylamino)hexanoate?
The IUPAC name of hexadecyl 2-(ethoxycarbonylamino)hexanoate (CID 91723079) is hexadecyl 2-(ethoxycarbonylamino)hexanoate.
What is the SMILES notation for hexadecyl 2-(ethoxycarbonylamino)hexanoate?
The canonical SMILES for hexadecyl 2-(ethoxycarbonylamino)hexanoate is CCCCCCCCCCCCCCCCOC(=O)C(CCCC)NC(=O)OCC.
What is the InChIKey of hexadecyl 2-(ethoxycarbonylamino)hexanoate?
The InChIKey is MEBWFWYHTXVLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-30-24(27)23(21-8-5-2)26-25(28)29-6-3/h23H,4-22H2,1-3H3,(H,26,28).
What are the key properties of hexadecyl 2-(ethoxycarbonylamino)hexanoate?
hexadecyl 2-(ethoxycarbonylamino)hexanoate has a molecular weight of 427.67 g/mol, XLogP of 7.32, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-(ethoxycarbonylamino)hexanoate is sourced from PubChem (CID 91723079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).