pentadecyl 3-(cyclohexanecarbonylamino)propanoate

C25H47NO3 — CID 91741547

IUPACpentadecyl 3-(cyclohexanecarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C1CCCCC1
InChIInChI=1S/C25H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-29-24(27)20-21-26-25(28)23-18-15-14-16-19-23/h23H,2-22H2,1H3,(H,26,28)
InChIKeyLIDWLEXWMNSRNJ-UHFFFAOYSA-N
MW409.66 g/mol
LogP6.71
Rot. Bonds18

About pentadecyl 3-(cyclohexanecarbonylamino)propanoate

pentadecyl 3-(cyclohexanecarbonylamino)propanoate (PubChem CID 91741547) has the molecular formula C25H47NO3 and a molecular weight of 409.66 g/mol. Its IUPAC name is pentadecyl 3-(cyclohexanecarbonylamino)propanoate.

Molecular Properties

Compound Namepentadecyl 3-(cyclohexanecarbonylamino)propanoate
PubChem CID91741547
Molecular FormulaC25H47NO3
Molecular Weight409.66 g/mol
Exact Mass409.36
IUPAC Namepentadecyl 3-(cyclohexanecarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C1CCCCC1
InChIInChI=1S/C25H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-29-24(27)20-21-26-25(28)23-18-15-14-16-19-23/h23H,2-22H2,1H3,(H,26,28)
InChIKeyLIDWLEXWMNSRNJ-UHFFFAOYSA-N
XLogP6.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-O-cycloheptyl 1-O-octadecyl butanedioate
CID 91710592
dodecyl 3-(octanoylamino)propanoate
CID 91714455
heptyl 2-(cyclohexanecarbonylamino)propanoate
CID 6420545
N-propylcyclooctanecarboxamide
CID 65022755
nonyl cyclopentanecarboxylate
CID 575427
prop-2-ynyl 3-(cyclopentanecarbonylamino)propanoate
CID 71895695
tridecyl (2S)-2-(cyclopentanecarbonylamino)propanoate
CID 20836982
pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate
CID 20836661
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281

Frequently Asked Questions

What is the IUPAC name of pentadecyl 3-(cyclohexanecarbonylamino)propanoate?
The IUPAC name of pentadecyl 3-(cyclohexanecarbonylamino)propanoate (CID 91741547) is pentadecyl 3-(cyclohexanecarbonylamino)propanoate.
What is the SMILES notation for pentadecyl 3-(cyclohexanecarbonylamino)propanoate?
The canonical SMILES for pentadecyl 3-(cyclohexanecarbonylamino)propanoate is CCCCCCCCCCCCCCCOC(=O)CCNC(=O)C1CCCCC1.
What is the InChIKey of pentadecyl 3-(cyclohexanecarbonylamino)propanoate?
The InChIKey is LIDWLEXWMNSRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-29-24(27)20-21-26-25(28)23-18-15-14-16-19-23/h23H,2-22H2,1H3,(H,26,28).
What are the key properties of pentadecyl 3-(cyclohexanecarbonylamino)propanoate?
pentadecyl 3-(cyclohexanecarbonylamino)propanoate has a molecular weight of 409.66 g/mol, XLogP of 6.71, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 3-(cyclohexanecarbonylamino)propanoate is sourced from PubChem (CID 91741547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).