heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate

C16H31NO5 — CID 91726565

IUPACheptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
SMILESCCCCCCCOC(=O)C(CCC)NC(=O)OCCOC
InChIInChI=1S/C16H31NO5/c1-4-6-7-8-9-11-21-15(18)14(10-5-2)17-16(19)22-13-12-20-3/h14H,4-13H2,1-3H3,(H,17,19)
InChIKeyALIJLMMKXWEZLZ-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.04
Rot. Bonds13

About heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate

heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate (PubChem CID 91726565) has the molecular formula C16H31NO5 and a molecular weight of 317.43 g/mol. Its IUPAC name is heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameheptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
PubChem CID91726565
Molecular FormulaC16H31NO5
Molecular Weight317.43 g/mol
Exact Mass317.22
IUPAC Nameheptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
SMILESCCCCCCCOC(=O)C(CCC)NC(=O)OCCOC
InChIInChI=1S/C16H31NO5/c1-4-6-7-8-9-11-21-15(18)14(10-5-2)17-16(19)22-13-12-20-3/h14H,4-13H2,1-3H3,(H,17,19)
InChIKeyALIJLMMKXWEZLZ-UHFFFAOYSA-N
XLogP3.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.04
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

hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726559
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 heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate?
The IUPAC name of heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate (CID 91726565) is heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate.
What is the SMILES notation for heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate?
The canonical SMILES for heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate is CCCCCCCOC(=O)C(CCC)NC(=O)OCCOC.
What is the InChIKey of heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate?
The InChIKey is ALIJLMMKXWEZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO5/c1-4-6-7-8-9-11-21-15(18)14(10-5-2)17-16(19)22-13-12-20-3/h14H,4-13H2,1-3H3,(H,17,19).
What are the key properties of heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate?
heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate has a molecular weight of 317.43 g/mol, XLogP of 3.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate is sourced from PubChem (CID 91726565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).