hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate

C25H49NO5 — CID 91726559

IUPAChexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCC)NC(=O)OCCOC
InChIInChI=1S/C25H49NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30-24(27)23(19-5-2)26-25(28)31-22-21-29-3/h23H,4-22H2,1-3H3,(H,26,28)
InChIKeyRFYKFPZEKGLGAO-UHFFFAOYSA-N
MW443.67 g/mol
LogP6.55
Rot. Bonds22

About hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate

hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate (PubChem CID 91726559) has the molecular formula C25H49NO5 and a molecular weight of 443.67 g/mol. Its IUPAC name is hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namehexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
PubChem CID91726559
Molecular FormulaC25H49NO5
Molecular Weight443.67 g/mol
Exact Mass443.36
IUPAC Namehexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCC)NC(=O)OCCOC
InChIInChI=1S/C25H49NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30-24(27)23(19-5-2)26-25(28)31-22-21-29-3/h23H,4-22H2,1-3H3,(H,26,28)
InChIKeyRFYKFPZEKGLGAO-UHFFFAOYSA-N
XLogP6.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.67
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726565
dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate
CID 87103755
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836
octyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727226
hexyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727224
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725948
heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725950
pentadecyl 2-(methoxycarbonylamino)octanoate
CID 91726033
heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate
CID 91729816
nonyl 2-(prop-2-enoxycarbonylamino)pentanoate
CID 91722486

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate?
The IUPAC name of hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate (CID 91726559) is hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate.
What is the SMILES notation for hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate?
The canonical SMILES for hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate is CCCCCCCCCCCCCCCCOC(=O)C(CCC)NC(=O)OCCOC.
What is the InChIKey of hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate?
The InChIKey is RFYKFPZEKGLGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30-24(27)23(19-5-2)26-25(28)31-22-21-29-3/h23H,4-22H2,1-3H3,(H,26,28).
What are the key properties of hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate?
hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate has a molecular weight of 443.67 g/mol, XLogP of 6.55, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate is sourced from PubChem (CID 91726559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).