octyl 2-(prop-2-enoxycarbonylamino)pentanoate

C17H31NO4 — CID 91722485

IUPACoctyl 2-(prop-2-enoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)NC(CCC)C(=O)OCCCCCCCC
InChIInChI=1S/C17H31NO4/c1-4-7-8-9-10-11-14-21-16(19)15(12-5-2)18-17(20)22-13-6-3/h6,15H,3-5,7-14H2,1-2H3,(H,18,20)
InChIKeyWPOZNBKUDJCGDA-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.97
Rot. Bonds13

About octyl 2-(prop-2-enoxycarbonylamino)pentanoate

octyl 2-(prop-2-enoxycarbonylamino)pentanoate (PubChem CID 91722485) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is octyl 2-(prop-2-enoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameoctyl 2-(prop-2-enoxycarbonylamino)pentanoate
PubChem CID91722485
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Nameoctyl 2-(prop-2-enoxycarbonylamino)pentanoate
SMILESC=CCOC(=O)NC(CCC)C(=O)OCCCCCCCC
InChIInChI=1S/C17H31NO4/c1-4-7-8-9-10-11-14-21-16(19)15(12-5-2)18-17(20)22-13-6-3/h6,15H,3-5,7-14H2,1-2H3,(H,18,20)
InChIKeyWPOZNBKUDJCGDA-UHFFFAOYSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.97
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

l-Norvaline, N-allyloxycarbonyl-, ethyl ester
CID 91722481
l-Alanine, N-allyloxycarbonyl-, nonyl ester
CID 6422694
l-Alanine, N-allyloxycarbonyl-, decyl ester
CID 6422695
l-Alanine, N-allyloxycarbonyl-, dodecyl ester
CID 6422696
l-Alanine, N-allyloxycarbonyl-, tridecyl ester
CID 6422697
l-Alanine, N-allyloxycarbonyl-, pentadecyl ester
CID 6422698
l-Alanine, N-allyloxycarbonyl-, hexadecyl ester
CID 6422699
D-Alanine, N-allyloxycarbonyl-, tetradecyl ester
CID 6422716
2-Aminopent-4-enoic acid, N-hexyloxycarbonyl-, butyl ester
CID 91691969
2-Aminopent-4-enoic acid, N-hexyloxycarbonyl-, pentyl ester
CID 91691970
2-Aminopent-4-enoic acid, N-(but-2-yn-1-yloxycarbonyl)-, octyl ester
CID 91692365
2-Aminopent-4-enoic acid, N-(but-2-yn-1-yloxycarbonyl)-, heptyl ester
CID 91692366

Frequently Asked Questions

What is the IUPAC name of octyl 2-(prop-2-enoxycarbonylamino)pentanoate?
The IUPAC name of octyl 2-(prop-2-enoxycarbonylamino)pentanoate (CID 91722485) is octyl 2-(prop-2-enoxycarbonylamino)pentanoate.
What is the SMILES notation for octyl 2-(prop-2-enoxycarbonylamino)pentanoate?
The canonical SMILES for octyl 2-(prop-2-enoxycarbonylamino)pentanoate is C=CCOC(=O)NC(CCC)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-(prop-2-enoxycarbonylamino)pentanoate?
The InChIKey is WPOZNBKUDJCGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-4-7-8-9-10-11-14-21-16(19)15(12-5-2)18-17(20)22-13-6-3/h6,15H,3-5,7-14H2,1-2H3,(H,18,20).
What are the key properties of octyl 2-(prop-2-enoxycarbonylamino)pentanoate?
octyl 2-(prop-2-enoxycarbonylamino)pentanoate has a molecular weight of 313.44 g/mol, XLogP of 3.97, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(prop-2-enoxycarbonylamino)pentanoate is sourced from PubChem (CID 91722485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).