dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate

C29H55NO5 — CID 88506811

IUPACdodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C29H55NO5/c1-5-6-7-8-9-11-14-17-20-23-26(31)34-27(32)24-21-18-15-12-10-13-16-19-22-25-30-28(33)35-29(2,3)4/h5-25H2,1-4H3,(H,30,33)
InChIKeyPEFSFGPOZMVMDL-UHFFFAOYSA-N
MW497.76 g/mol
LogP8.40
Rot. Bonds22

About dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate

dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate (PubChem CID 88506811) has the molecular formula C29H55NO5 and a molecular weight of 497.76 g/mol. Its IUPAC name is dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate.

Molecular Properties

Compound Namedodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
PubChem CID88506811
Molecular FormulaC29H55NO5
Molecular Weight497.76 g/mol
Exact Mass497.41
IUPAC Namedodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C29H55NO5/c1-5-6-7-8-9-11-14-17-20-23-26(31)34-27(32)24-21-18-15-12-10-13-16-19-22-25-30-28(33)35-29(2,3)4/h5-25H2,1-4H3,(H,30,33)
InChIKeyPEFSFGPOZMVMDL-UHFFFAOYSA-N
XLogP8.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate
CID 175487122
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
CID 177094272
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[2-(octadecylamino)ethyl]carbamate
CID 168851346
tert-butyl N-[8-(dibutylamino)-8-oxooctyl]carbamate
CID 54265387
[(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate
CID 57188346

Frequently Asked Questions

What is the IUPAC name of dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate?
The IUPAC name of dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate (CID 88506811) is dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate.
What is the SMILES notation for dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate?
The canonical SMILES for dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate is CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate?
The InChIKey is PEFSFGPOZMVMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55NO5/c1-5-6-7-8-9-11-14-17-20-23-26(31)34-27(32)24-21-18-15-12-10-13-16-19-22-25-30-28(33)35-29(2,3)4/h5-25H2,1-4H3,(H,30,33).
What are the key properties of dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate?
dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate has a molecular weight of 497.76 g/mol, XLogP of 8.40, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate is sourced from PubChem (CID 88506811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).