dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate

C22H43NO5 — CID 91730145

IUPACdodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate
SMILESCCCCCCCCCCCCOC(=O)C(NC(=O)OCCOC)C(C)CC
InChIInChI=1S/C22H43NO5/c1-5-7-8-9-10-11-12-13-14-15-16-27-21(24)20(19(3)6-2)23-22(25)28-18-17-26-4/h19-20H,5-18H2,1-4H3,(H,23,25)
InChIKeyYNFBKWKSKIBHRU-UHFFFAOYSA-N
MW401.59 g/mol
LogP5.24
Rot. Bonds18

About dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate

dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate (PubChem CID 91730145) has the molecular formula C22H43NO5 and a molecular weight of 401.59 g/mol. Its IUPAC name is dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate.

Molecular Properties

Compound Namedodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate
PubChem CID91730145
Molecular FormulaC22H43NO5
Molecular Weight401.59 g/mol
Exact Mass401.31
IUPAC Namedodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate
SMILESCCCCCCCCCCCCOC(=O)C(NC(=O)OCCOC)C(C)CC
InChIInChI=1S/C22H43NO5/c1-5-7-8-9-10-11-12-13-14-15-16-27-21(24)20(19(3)6-2)23-22(25)28-18-17-26-4/h19-20H,5-18H2,1-4H3,(H,23,25)
InChIKeyYNFBKWKSKIBHRU-UHFFFAOYSA-N
XLogP5.24
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837054
hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837053
decyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424613
heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424610
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate
CID 20837345
heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726565
hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726559
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate?
The IUPAC name of dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate (CID 91730145) is dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate.
What is the SMILES notation for dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate?
The canonical SMILES for dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate is CCCCCCCCCCCCOC(=O)C(NC(=O)OCCOC)C(C)CC.
What is the InChIKey of dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate?
The InChIKey is YNFBKWKSKIBHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO5/c1-5-7-8-9-10-11-12-13-14-15-16-27-21(24)20(19(3)6-2)23-22(25)28-18-17-26-4/h19-20H,5-18H2,1-4H3,(H,23,25).
What are the key properties of dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate?
dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate has a molecular weight of 401.59 g/mol, XLogP of 5.24, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate is sourced from PubChem (CID 91730145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).