undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate

C21H39NO4 — CID 20837345

IUPACundec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate
SMILESC=CCCCCCCCCCOC(=O)[C@@H](NC(=O)OCCC)C(C)CC
InChIInChI=1S/C21H39NO4/c1-5-8-9-10-11-12-13-14-15-17-25-20(23)19(18(4)7-3)22-21(24)26-16-6-2/h5,18-19H,1,6-17H2,2-4H3,(H,22,24)/t18?,19-/m0/s1
InChIKeyMEOXTFHGJJEGDY-GGYWPGCISA-N
MW369.55 g/mol
LogP5.39
Rot. Bonds16

About undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate

undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate (PubChem CID 20837345) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameundec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate
PubChem CID20837345
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Nameundec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate
SMILESC=CCCCCCCCCCOC(=O)[C@@H](NC(=O)OCCC)C(C)CC
InChIInChI=1S/C21H39NO4/c1-5-8-9-10-11-12-13-14-15-17-25-20(23)19(18(4)7-3)22-21(24)26-16-6-2/h5,18-19H,1,6-17H2,2-4H3,(H,22,24)/t18?,19-/m0/s1
InChIKeyMEOXTFHGJJEGDY-GGYWPGCISA-N
XLogP5.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.39
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

decyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424613
heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424610
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
dec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 90089497
undec-10-enyl 2-(butoxycarbonylamino)propanoate
CID 6423167
ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424721
dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate
CID 91730145
hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 91722408
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837054
hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837053

Frequently Asked Questions

What is the IUPAC name of undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate?
The IUPAC name of undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate (CID 20837345) is undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate.
What is the SMILES notation for undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate?
The canonical SMILES for undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate is C=CCCCCCCCCCOC(=O)[C@@H](NC(=O)OCCC)C(C)CC.
What is the InChIKey of undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate?
The InChIKey is MEOXTFHGJJEGDY-GGYWPGCISA-N. The full InChI is InChI=1S/C21H39NO4/c1-5-8-9-10-11-12-13-14-15-17-25-20(23)19(18(4)7-3)22-21(24)26-16-6-2/h5,18-19H,1,6-17H2,2-4H3,(H,22,24)/t18?,19-/m0/s1.
What are the key properties of undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate?
undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate has a molecular weight of 369.55 g/mol, XLogP of 5.39, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate is sourced from PubChem (CID 20837345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).