hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate

C26H49NO4 — CID 91743644

IUPAChexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate
SMILESC=CCOC(=O)NCCCCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H49NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-24-30-25(28)21-18-17-19-22-27-26(29)31-23-4-2/h4H,2-3,5-24H2,1H3,(H,27,29)
InChIKeyVVNAFLKHEDZJGW-UHFFFAOYSA-N
MW439.68 g/mol
LogP7.48
Rot. Bonds23

About hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate

hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate (PubChem CID 91743644) has the molecular formula C26H49NO4 and a molecular weight of 439.68 g/mol. Its IUPAC name is hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namehexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate
PubChem CID91743644
Molecular FormulaC26H49NO4
Molecular Weight439.68 g/mol
Exact Mass439.37
IUPAC Namehexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate
SMILESC=CCOC(=O)NCCCCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H49NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-24-30-25(28)21-18-17-19-22-27-26(29)31-23-4-2/h4H,2-3,5-24H2,1H3,(H,27,29)
InChIKeyVVNAFLKHEDZJGW-UHFFFAOYSA-N
XLogP7.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.68
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91739004
pentyl 6-(methoxycarbonylamino)hexanoate
CID 91699204
decyl 6-(methoxycarbonylamino)hexanoate
CID 91726021
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
undecyl 6-(2-methylpropoxycarbonylamino)hexanoate
CID 91740915
octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716837
nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91739008
tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716852
hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716723
hexyl oct-7-enoate
CID 91748282
heptyl hept-6-enoate
CID 129220829
hept-6-enyl nonanoate
CID 146588194

Frequently Asked Questions

What is the IUPAC name of hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate?
The IUPAC name of hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate (CID 91743644) is hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate.
What is the SMILES notation for hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate?
The canonical SMILES for hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate is C=CCOC(=O)NCCCCCC(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate?
The InChIKey is VVNAFLKHEDZJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-24-30-25(28)21-18-17-19-22-27-26(29)31-23-4-2/h4H,2-3,5-24H2,1H3,(H,27,29).
What are the key properties of hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate?
hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate has a molecular weight of 439.68 g/mol, XLogP of 7.48, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate is sourced from PubChem (CID 91743644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).