heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate

C18H35NO4 — CID 91729816

IUPACheptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate
SMILESCCCCCCCOC(=O)C(CCC)NC(=O)OCC(C)(C)C
InChIInChI=1S/C18H35NO4/c1-6-8-9-10-11-13-22-16(20)15(12-7-2)19-17(21)23-14-18(3,4)5/h15H,6-14H2,1-5H3,(H,19,21)
InChIKeySTFWDIKJGLCVFH-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.44
Rot. Bonds11

About heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate

heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate (PubChem CID 91729816) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameheptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate
PubChem CID91729816
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Nameheptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate
SMILESCCCCCCCOC(=O)C(CCC)NC(=O)OCC(C)(C)C
InChIInChI=1S/C18H35NO4/c1-6-8-9-10-11-13-22-16(20)15(12-7-2)19-17(21)23-14-18(3,4)5/h15H,6-14H2,1-5H3,(H,19,21)
InChIKeySTFWDIKJGLCVFH-UHFFFAOYSA-N
XLogP4.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.44
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

butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91732860
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836
hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate
CID 91696071
heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91722940
hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726559
heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726565
hexyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727224
octyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727226
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
nonyl 2-(prop-2-enoxycarbonylamino)pentanoate
CID 91722486
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate?
The IUPAC name of heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate (CID 91729816) is heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate.
What is the SMILES notation for heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate?
The canonical SMILES for heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate is CCCCCCCOC(=O)C(CCC)NC(=O)OCC(C)(C)C.
What is the InChIKey of heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate?
The InChIKey is STFWDIKJGLCVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO4/c1-6-8-9-10-11-13-22-16(20)15(12-7-2)19-17(21)23-14-18(3,4)5/h15H,6-14H2,1-5H3,(H,19,21).
What are the key properties of heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate?
heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate has a molecular weight of 329.48 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate is sourced from PubChem (CID 91729816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).