methyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate

C21H39NO5 — CID 88872316

IUPACmethyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate
SMILESCCCCCCCC(O)(/C=C/C(NC(=O)OCCCC)C(=O)OC)CCC
InChIInChI=1S/C21H39NO5/c1-5-8-10-11-12-15-21(25,14-7-3)16-13-18(19(23)26-4)22-20(24)27-17-9-6-2/h13,16,18,25H,5-12,14-15,17H2,1-4H3,(H,22,24)/b16-13+
InChIKeyDVCUCNZRWKYUGN-DTQAZKPQSA-N
MW385.55 g/mol
LogP4.50
Rot. Bonds15

About methyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate

methyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate (PubChem CID 88872316) has the molecular formula C21H39NO5 and a molecular weight of 385.55 g/mol. Its IUPAC name is methyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate
PubChem CID88872316
Molecular FormulaC21H39NO5
Molecular Weight385.55 g/mol
Exact Mass385.28
IUPAC Namemethyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate
SMILESCCCCCCCC(O)(/C=C/C(NC(=O)OCCCC)C(=O)OC)CCC
InChIInChI=1S/C21H39NO5/c1-5-8-10-11-12-15-21(25,14-7-3)16-13-18(19(23)26-4)22-20(24)27-17-9-6-2/h13,16,18,25H,5-12,14-15,17H2,1-4H3,(H,22,24)/b16-13+
InChIKeyDVCUCNZRWKYUGN-DTQAZKPQSA-N
XLogP4.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate
CID 75108304
methyl (E,2S)-5-hydroxy-2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-5-methyldodec-3-enoate
CID 58572045
[(E)-4-hydroxy-4-pentylnon-2-enyl] methyl carbonate
CID 101357387
methyl (2R)-2-(butoxycarbonylamino)butanoate
CID 137445344
2-(butoxycarbonylamino)octanoic acid
CID 87548518
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
CID 87374830
methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate
CID 87954026
decyl 2-(2-methoxyethoxycarbonylamino)-3,3-dimethylbutanoate
CID 91730274
pentadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725441
tetradecyl 2-(2-methoxyethoxycarbonylamino)-3,3-dimethylbutanoate
CID 91730277
heptadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725443

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate?
The IUPAC name of methyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate (CID 88872316) is methyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate.
What is the SMILES notation for methyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate?
The canonical SMILES for methyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate is CCCCCCCC(O)(/C=C/C(NC(=O)OCCCC)C(=O)OC)CCC.
What is the InChIKey of methyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate?
The InChIKey is DVCUCNZRWKYUGN-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H39NO5/c1-5-8-10-11-12-15-21(25,14-7-3)16-13-18(19(23)26-4)22-20(24)27-17-9-6-2/h13,16,18,25H,5-12,14-15,17H2,1-4H3,(H,22,24)/b16-13+.
What are the key properties of methyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate?
methyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate has a molecular weight of 385.55 g/mol, XLogP of 4.50, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(butoxycarbonylamino)-5-hydroxy-5-propyldodec-3-enoate is sourced from PubChem (CID 88872316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).