hexadecyl 2-(propoxycarbonylamino)hexanoate

C26H51NO4 — CID 91726017

IUPAChexadecyl 2-(propoxycarbonylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCCC)NC(=O)OCCC
InChIInChI=1S/C26H51NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-23-30-25(28)24(21-8-5-2)27-26(29)31-22-6-3/h24H,4-23H2,1-3H3,(H,27,29)
InChIKeyXTFXSCUYECWCDB-UHFFFAOYSA-N
MW441.70 g/mol
LogP7.71
Rot. Bonds22

About hexadecyl 2-(propoxycarbonylamino)hexanoate

hexadecyl 2-(propoxycarbonylamino)hexanoate (PubChem CID 91726017) has the molecular formula C26H51NO4 and a molecular weight of 441.70 g/mol. Its IUPAC name is hexadecyl 2-(propoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namehexadecyl 2-(propoxycarbonylamino)hexanoate
PubChem CID91726017
Molecular FormulaC26H51NO4
Molecular Weight441.70 g/mol
Exact Mass441.38
IUPAC Namehexadecyl 2-(propoxycarbonylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCCC)NC(=O)OCCC
InChIInChI=1S/C26H51NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-23-30-25(28)24(21-8-5-2)27-26(29)31-22-6-3/h24H,4-23H2,1-3H3,(H,27,29)
InChIKeyXTFXSCUYECWCDB-UHFFFAOYSA-N
XLogP7.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 57.71
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

heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
pentadecyl 2-(methoxycarbonylamino)octanoate
CID 91726033
heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate
CID 91725598
propyl 2-(methoxycarbonylamino)hexanoate
CID 91718656
hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726559
heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726565
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836
hexyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727224
octyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727226

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-(propoxycarbonylamino)hexanoate?
The IUPAC name of hexadecyl 2-(propoxycarbonylamino)hexanoate (CID 91726017) is hexadecyl 2-(propoxycarbonylamino)hexanoate.
What is the SMILES notation for hexadecyl 2-(propoxycarbonylamino)hexanoate?
The canonical SMILES for hexadecyl 2-(propoxycarbonylamino)hexanoate is CCCCCCCCCCCCCCCCOC(=O)C(CCCC)NC(=O)OCCC.
What is the InChIKey of hexadecyl 2-(propoxycarbonylamino)hexanoate?
The InChIKey is XTFXSCUYECWCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-23-30-25(28)24(21-8-5-2)27-26(29)31-22-6-3/h24H,4-23H2,1-3H3,(H,27,29).
What are the key properties of hexadecyl 2-(propoxycarbonylamino)hexanoate?
hexadecyl 2-(propoxycarbonylamino)hexanoate has a molecular weight of 441.70 g/mol, XLogP of 7.71, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-(propoxycarbonylamino)hexanoate is sourced from PubChem (CID 91726017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).